(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide

C13H14Cl3NO — CID 2229042

IUPAC(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-12(8-13(12,15)16)11(18)17-7-6-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJNTGQMZVYRQNPW-LBPRGKRZSA-N
MW306.62 g/mol
LogP3.58
Rot. Bonds4

About (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide

(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide (PubChem CID 2229042) has the molecular formula C13H14Cl3NO and a molecular weight of 306.62 g/mol. Its IUPAC name is (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
PubChem CID2229042
Molecular FormulaC13H14Cl3NO
Molecular Weight306.62 g/mol
Exact Mass305.01
IUPAC Name(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide
SMILESC[C@@]1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H14Cl3NO/c1-12(8-13(12,15)16)11(18)17-7-6-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)/t12-/m0/s1
InChIKeyJNTGQMZVYRQNPW-LBPRGKRZSA-N
XLogP3.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-methyl-N-[2-(4-sulfamoylphenyl)ethyl]cyclopropane-1-carboxamide
CID 46651331
N-(2-aminoethyl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
CID 130652201
2,2-dichloro-1-methyl-N-(2-thiophen-2-ylethyl)cyclopropane-1-carboxamide
CID 42910761
N-[2-(4-chlorophenyl)ethyl]-4-ethylpiperidine-4-carboxamide
CID 63129179
N-[2-(4-chlorophenyl)ethyl]-2-cyano-3-[(1R)-2,2-dichloro-1-methylcyclopropyl]butanamide
CID 22082561
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclobutane-1-carboxamide
CID 81172071
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
1-amino-N-[2-(4-chlorophenyl)ethyl]cyclohexane-1-carboxamide
CID 39058425
N-[2-(4-chlorophenyl)ethyl]-2,2-dimethyl-N'-(2-phenylethyl)propanediamide
CID 108963810
1-N-[2-(4-chlorophenyl)ethyl]-1-N'-(2-methylpropyl)cyclopropane-1,1-dicarboxamide
CID 108971222
2,2-dichloro-N-[(4-chlorophenyl)methyl]-N,1-dimethylcyclopropane-1-carboxamide
CID 78784523
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454480

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide (CID 2229042) is (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide is C[C@@]1(C(=O)NCCc2ccc(Cl)cc2)CC1(Cl)Cl.
What is the InChIKey of (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide?
The InChIKey is JNTGQMZVYRQNPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H14Cl3NO/c1-12(8-13(12,15)16)11(18)17-7-6-9-2-4-10(14)5-3-9/h2-5H,6-8H2,1H3,(H,17,18)/t12-/m0/s1.
What are the key properties of (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide?
(1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide has a molecular weight of 306.62 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dichloro-N-[2-(4-chlorophenyl)ethyl]-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2229042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).