trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

C16H15Cl5FNO — CID 124766638

IUPACtrans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H15Cl5FNO/c1-15(2)10(7-11(17)18)12(15)14(24)23-13(16(19,20)21)8-3-5-9(22)6-4-8/h3-7,10,12-13H,1-2H3,(H,23,24)/t10-,12-,13-/m1/s1
InChIKeyLNTSHRPDUYJBSW-RAIGVLPGSA-N
MW433.57 g/mol
LogP5.94
Rot. Bonds4

About trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide

trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide (PubChem CID 124766638) has the molecular formula C16H15Cl5FNO and a molecular weight of 433.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
PubChem CID124766638
Molecular FormulaC16H15Cl5FNO
Molecular Weight433.57 g/mol
Exact Mass430.96
IUPAC Nametrans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide
SMILESCC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](c1ccc(F)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H15Cl5FNO/c1-15(2)10(7-11(17)18)12(15)14(24)23-13(16(19,20)21)8-3-5-9(22)6-4-8/h3-7,10,12-13H,1-2H3,(H,23,24)/t10-,12-,13-/m1/s1
InChIKeyLNTSHRPDUYJBSW-RAIGVLPGSA-N
XLogP5.94
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide (CID 124766638) is trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](c1ccc(F)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
The InChIKey is LNTSHRPDUYJBSW-RAIGVLPGSA-N. The full InChI is InChI=1S/C16H15Cl5FNO/c1-15(2)10(7-11(17)18)12(15)14(24)23-13(16(19,20)21)8-3-5-9(22)6-4-8/h3-7,10,12-13H,1-2H3,(H,23,24)/t10-,12-,13-/m1/s1.
What are the key properties of trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide?
trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide has a molecular weight of 433.57 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[(1R)-2,2,2-trichloro-1-(4-fluorophenyl)ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 124766638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).