2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C11H7Cl2F3O2 — CID 122628118

IUPAC2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cccc(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H7Cl2F3O2/c12-10(13)7(8(10)9(17)18)5-2-1-3-6(4-5)11(14,15)16/h1-4,7-8H,(H,17,18)
InChIKeyVMLIAYNBHIGTMT-UHFFFAOYSA-N
MW299.08 g/mol
LogP3.68
Rot. Bonds2

About 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 122628118) has the molecular formula C11H7Cl2F3O2 and a molecular weight of 299.08 g/mol. Its IUPAC name is 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID122628118
Molecular FormulaC11H7Cl2F3O2
Molecular Weight299.08 g/mol
Exact Mass297.98
IUPAC Name2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1C(c2cccc(C(F)(F)F)c2)C1(Cl)Cl
InChIInChI=1S/C11H7Cl2F3O2/c12-10(13)7(8(10)9(17)18)5-2-1-3-6(4-5)11(14,15)16/h1-4,7-8H,(H,17,18)
InChIKeyVMLIAYNBHIGTMT-UHFFFAOYSA-N
XLogP3.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 53.68
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

trans-(1R,3R)-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 162607705
trans-(1R,3R)-2,2-dichloro-3-(3,4-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122617361
trans-(1R,3R)-2,2-dichloro-3-(4-fluoro-3-iodophenyl)cyclopropane-1-carboxylic acid
CID 140860488
2,2-dichloro-3-[4-chloro-3-fluoro-5-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 134418440
2,2-dichloro-N-[4-chloro-3-[2-(3,3-difluorocyclobutyl)acetyl]phenyl]-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 159241586
trans-(1S,3S)-2,2-dichloro-3-(3,5-dibromophenyl)cyclopropane-1-carboxylic acid
CID 122615585
trans-(1R,3R)-N-[3-[2-(3-amino-2,4-difluorophenyl)acetyl]-4-chlorophenyl]-2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 149164691
2-[2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetic acid
CID 138056859
trans-(1S,3S)-2,2-dichloro-3-phenyl-N-[2-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 2177123
trans-(1R,3R)-3-[3-bromo-5-(pentafluoro-λ6-sulfanyl)phenyl]-2,2-dichlorocyclopropane-1-carboxylic acid
CID 140860184
3-(3-bromo-5-fluorophenyl)-2,2-dichlorocyclopropane-1-carboxylic acid
CID 122618128
(1S,4R,5R)-4-[3-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178190201

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 122628118) is 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1C(c2cccc(C(F)(F)F)c2)C1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is VMLIAYNBHIGTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2F3O2/c12-10(13)7(8(10)9(17)18)5-2-1-3-6(4-5)11(14,15)16/h1-4,7-8H,(H,17,18).
What are the key properties of 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 299.08 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-3-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122628118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).