3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol

C45H71BrF12N4O9 — CID 160818700

IUPAC3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol
SMILESC=C(CC1(O)CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.C=C(CC1(O)CCNCC1)C(F)(F)F.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(CC1(O)CCNCC1)C(F)(F)F.O=C(CBr)C(F)(F)F
InChIInChI=1S/C14H22F3NO3.C10H17NO3.C9H16F3NO.C9H14F3NO.C3H2BrF3O/c1-10(14(15,16)17)9-13(20)5-7-18(8-6-13)11(19)21-12(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2*1-7(9(10,11)12)6-8(14)2-4-13-5-3-8;4-1-2(8)3(5,6)7/h20H,1,5-9H2,2-4H3;4-7H2,1-3H3;7,13-14H,2-6H2,1H3;13-14H,1-6H2;1H2
InChIKeySFGCRTFHMASZHE-UHFFFAOYSA-N
MW1119.96 g/mol
LogP9.65
Rot. Bonds7

About 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol

3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol (PubChem CID 160818700) has the molecular formula C45H71BrF12N4O9 and a molecular weight of 1119.96 g/mol. Its IUPAC name is 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol.

Molecular Properties

Compound Name3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol
PubChem CID160818700
Molecular FormulaC45H71BrF12N4O9
Molecular Weight1119.96 g/mol
Exact Mass1118.42
IUPAC Name3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol
SMILESC=C(CC1(O)CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.C=C(CC1(O)CCNCC1)C(F)(F)F.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(CC1(O)CCNCC1)C(F)(F)F.O=C(CBr)C(F)(F)F
InChIInChI=1S/C14H22F3NO3.C10H17NO3.C9H16F3NO.C9H14F3NO.C3H2BrF3O/c1-10(14(15,16)17)9-13(20)5-7-18(8-6-13)11(19)21-12(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2*1-7(9(10,11)12)6-8(14)2-4-13-5-3-8;4-1-2(8)3(5,6)7/h20H,1,5-9H2,2-4H3;4-7H2,1-3H3;7,13-14H,2-6H2,1H3;13-14H,1-6H2;1H2
InChIKeySFGCRTFHMASZHE-UHFFFAOYSA-N
XLogP9.65
TPSA177.97 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.96
LogP ≤ 59.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-hydroxy-4-methylpiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 160805551
tert-butyl 4,4-difluoroazepane-1-carboxylate;tert-butyl 4-oxoazepane-1-carboxylate;4,4-difluoroazepane;hydrochloride
CID 158570916
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
magnesium;4-benzylpiperidin-4-ol;tert-butyl 4-benzyl-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;ethane;methanidylbenzene;bromide
CID 158727238
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
magnesium;tert-butyl 4-fluoro-4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate;tert-butyl 4-[(4-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-fluoro-4-[(4-fluorophenyl)methyl]piperidine;1-fluoro-4-methanidylbenzene;bromide
CID 158023069
4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylic acid
CID 141414926
tert-butyl 4-hydroxy-4-(piperidin-4-ylmethyl)piperidine-1-carboxylate
CID 168999917
tert-butyl 4-hydroxy-4-(2-piperidin-4-ylethoxymethyl)piperidine-1-carboxylate
CID 171485202
tert-butyl 4,4-bis(hydroxymethyl)piperidine-1-carboxylate;[4-(hydroxymethyl)piperidin-4-yl]methanol
CID 161037215
tert-butyl 4-hydroxy-4-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]piperidine-1-carboxylate
CID 22744586
4-bromo-3,5-dimethylbenzoic acid;(4-bromo-3,5-dimethylphenyl)-[4-(fluoromethyl)-4-hydroxypiperidin-1-yl]methanone;tert-butyl 4-(fluoromethyl)-4-hydroxypiperidine-1-carboxylate;4-(fluoromethyl)piperidin-4-ol;methanol;hydrochloride
CID 159399928

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol?
The IUPAC name of 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol (CID 160818700) is 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol.
What is the SMILES notation for 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol?
The canonical SMILES for 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol is C=C(CC1(O)CCN(C(=O)OC(C)(C)C)CC1)C(F)(F)F.C=C(CC1(O)CCNCC1)C(F)(F)F.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC(CC1(O)CCNCC1)C(F)(F)F.O=C(CBr)C(F)(F)F.
What is the InChIKey of 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol?
The InChIKey is SFGCRTFHMASZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3NO3.C10H17NO3.C9H16F3NO.C9H14F3NO.C3H2BrF3O/c1-10(14(15,16)17)9-13(20)5-7-18(8-6-13)11(19)21-12(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;2*1-7(9(10,11)12)6-8(14)2-4-13-5-3-8;4-1-2(8)3(5,6)7/h20H,1,5-9H2,2-4H3;4-7H2,1-3H3;7,13-14H,2-6H2,1H3;13-14H,1-6H2;1H2.
What are the key properties of 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol?
3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol has a molecular weight of 1119.96 g/mol, XLogP of 9.65, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,1,1-trifluoropropan-2-one;tert-butyl 4-hydroxy-4-[2-(trifluoromethyl)prop-2-enyl]piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;4-[2-(trifluoromethyl)prop-2-enyl]piperidin-4-ol;4-(3,3,3-trifluoro-2-methylpropyl)piperidin-4-ol is sourced from PubChem (CID 160818700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).