bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

C78H114BrF6N3O15 — CID 158699461

IUPACbromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
SMILESBrC1CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(C3CC3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.NC1CC1.O=C1CCC(O)(C2CC2)CC1.O=C1CCC2(CC1)OCCO2.OC1(C2CC2)CCC(NC2CC2)CC1.OC1(C2CC2)CCC2(CC1)OCCO2
InChIInChI=1S/C22H28F3NO3.C12H21NO.C11H18O3.C10H9F3O3.C9H14O2.C8H12O3.C3H5Br.C3H7N/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16;14-12(9-1-2-9)7-5-11(6-8-12)13-10-3-4-10;12-10(9-1-2-9)3-5-11(6-4-10)13-7-8-14-11;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;10-8-3-5-9(11,6-4-8)7-1-2-7;9-7-1-3-8(4-2-7)10-5-6-11-8;2*4-3-1-2-3/h2-5,16-18,28-29H,6-13H2,1H3;9-11,13-14H,1-8H2;9,12H,1-8H2;2-5,16H,1H3,(H,14,15);7,11H,1-6H2;1-6H2;3H,1-2H2;3H,1-2,4H2/t18?,20-,21?;;;9-;;;;/m0..0..../s1
InChIKeyIHIYCEITZHEEBB-HXFLRARQSA-N
MW1527.67 g/mol
LogP13.36
Rot. Bonds12

About bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid

bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (PubChem CID 158699461) has the molecular formula C78H114BrF6N3O15 and a molecular weight of 1527.67 g/mol. Its IUPAC name is bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.

Molecular Properties

Compound Namebromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
PubChem CID158699461
Molecular FormulaC78H114BrF6N3O15
Molecular Weight1527.67 g/mol
Exact Mass1525.73
IUPAC Namebromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid
SMILESBrC1CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(C3CC3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.NC1CC1.O=C1CCC(O)(C2CC2)CC1.O=C1CCC2(CC1)OCCO2.OC1(C2CC2)CCC(NC2CC2)CC1.OC1(C2CC2)CCC2(CC1)OCCO2
InChIInChI=1S/C22H28F3NO3.C12H21NO.C11H18O3.C10H9F3O3.C9H14O2.C8H12O3.C3H5Br.C3H7N/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16;14-12(9-1-2-9)7-5-11(6-8-12)13-10-3-4-10;12-10(9-1-2-9)3-5-11(6-4-10)13-7-8-14-11;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;10-8-3-5-9(11,6-4-8)7-1-2-7;9-7-1-3-8(4-2-7)10-5-6-11-8;2*4-3-1-2-3/h2-5,16-18,28-29H,6-13H2,1H3;9-11,13-14H,1-8H2;9,12H,1-8H2;2-5,16H,1H3,(H,14,15);7,11H,1-6H2;1-6H2;3H,1-2H2;3H,1-2,4H2/t18?,20-,21?;;;9-;;;;/m0..0..../s1
InChIKeyIHIYCEITZHEEBB-HXFLRARQSA-N
XLogP13.36
TPSA288.10 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001527.67
LogP ≤ 513.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The IUPAC name of bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid (CID 158699461) is bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid.
What is the SMILES notation for bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The canonical SMILES for bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is BrC1CC1.C[C@](O)(c1ccc(C(=O)N(C2CC2)C2CCC(O)(C3CC3)CC2)cc1)C(F)(F)F.C[C@](O)(c1ccc(C(=O)O)cc1)C(F)(F)F.NC1CC1.O=C1CCC(O)(C2CC2)CC1.O=C1CCC2(CC1)OCCO2.OC1(C2CC2)CCC(NC2CC2)CC1.OC1(C2CC2)CCC2(CC1)OCCO2.
What is the InChIKey of bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
The InChIKey is IHIYCEITZHEEBB-HXFLRARQSA-N. The full InChI is InChI=1S/C22H28F3NO3.C12H21NO.C11H18O3.C10H9F3O3.C9H14O2.C8H12O3.C3H5Br.C3H7N/c1-20(28,22(23,24)25)15-4-2-14(3-5-15)19(27)26(17-8-9-17)18-10-12-21(29,13-11-18)16-6-7-16;14-12(9-1-2-9)7-5-11(6-8-12)13-10-3-4-10;12-10(9-1-2-9)3-5-11(6-4-10)13-7-8-14-11;1-9(16,10(11,12)13)7-4-2-6(3-5-7)8(14)15;10-8-3-5-9(11,6-4-8)7-1-2-7;9-7-1-3-8(4-2-7)10-5-6-11-8;2*4-3-1-2-3/h2-5,16-18,28-29H,6-13H2,1H3;9-11,13-14H,1-8H2;9,12H,1-8H2;2-5,16H,1H3,(H,14,15);7,11H,1-6H2;1-6H2;3H,1-2H2;3H,1-2,4H2/t18?,20-,21?;;;9-;;;;/m0..0..../s1.
What are the key properties of bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid?
bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid has a molecular weight of 1527.67 g/mol, XLogP of 13.36, 12 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bromocyclopropane;cyclopropanamine;1-cyclopropyl-4-(cyclopropylamino)cyclohexan-1-ol;N-cyclopropyl-N-(4-cyclopropyl-4-hydroxycyclohexyl)-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide;8-cyclopropyl-1,4-dioxaspiro[4.5]decan-8-ol;4-cyclopropyl-4-hydroxycyclohexan-1-one;1,4-dioxaspiro[4.5]decan-8-one;4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzoic acid is sourced from PubChem (CID 158699461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).