(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C15H14ClF3O2 — CID 54049478

IUPAC(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@@H]1C=C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H14ClF3O2/c1-14(2)11(12(14)13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyLRWPQZGPDXAAKK-PXYINDEMSA-N
MW318.72 g/mol
LogP4.64
Rot. Bonds3

About (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid

(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54049478) has the molecular formula C15H14ClF3O2 and a molecular weight of 318.72 g/mol. Its IUPAC name is (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54049478
Molecular FormulaC15H14ClF3O2
Molecular Weight318.72 g/mol
Exact Mass318.06
IUPAC Name(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(=O)O)[C@@H]1C=C(c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C15H14ClF3O2/c1-14(2)11(12(14)13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21)/t11-,12?/m0/s1
InChIKeyLRWPQZGPDXAAKK-PXYINDEMSA-N
XLogP4.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.72
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid with MolForge

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Related Compounds

[3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl] hydrogen carbonate
CID 70519252
4-chlorobenzoic acid;fluoromethane
CID 174932068
cis-(1R,3R)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572550
trans-(1R,3S)-2,2-dimethyl-3-(3,3,3-trifluoro-2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
CID 54572549
3-[2-bromo-2-(4-chlorophenyl)ethenyl]-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 54563404
3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylic acid;1,2-oxazole-3-carboxylic acid
CID 159564630
2,2-dimethyl-3-[(E)-3,3,3-trifluoro-2-methoxyprop-1-enyl]cyclopropane-1-carboxylic acid
CID 20564394
3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 14770506
(1R)-3-[(E)-(4-chlorophenoxy)iminomethyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88768914
3-(2-chloro-2-fluoroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid;hydrochloride
CID 173434847
3-[2-chloro-2-(4-chlorophenyl)ethenyl]-2,2-diethylcyclopropane-1-carboxylic acid
CID 91209131
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54049478) is (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(=O)O)[C@@H]1C=C(c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is LRWPQZGPDXAAKK-PXYINDEMSA-N. The full InChI is InChI=1S/C15H14ClF3O2/c1-14(2)11(12(14)13(20)21)7-10(15(17,18)19)8-3-5-9(16)6-4-8/h3-7,11-12H,1-2H3,(H,20,21)/t11-,12?/m0/s1.
What are the key properties of (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
(3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 318.72 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-(4-chlorophenyl)-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).