2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid

C11H8ClF3O2 — CID 122458061

IUPAC2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid
SMILESO=C(O)c1c(Cl)cccc1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H8ClF3O2/c12-7-3-1-2-6(8(7)9(16)17)10(4-5-10)11(13,14)15/h1-3H,4-5H2,(H,16,17)
InChIKeyIQXOOKVOCRHLAG-UHFFFAOYSA-N
MW264.63 g/mol
LogP3.63
Rot. Bonds2

About 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid

2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid (PubChem CID 122458061) has the molecular formula C11H8ClF3O2 and a molecular weight of 264.63 g/mol. Its IUPAC name is 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid
PubChem CID122458061
Molecular FormulaC11H8ClF3O2
Molecular Weight264.63 g/mol
Exact Mass264.02
IUPAC Name2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid
SMILESO=C(O)c1c(Cl)cccc1C1(C(F)(F)F)CC1
InChIInChI=1S/C11H8ClF3O2/c12-7-3-1-2-6(8(7)9(16)17)10(4-5-10)11(13,14)15/h1-3H,4-5H2,(H,16,17)
InChIKeyIQXOOKVOCRHLAG-UHFFFAOYSA-N
XLogP3.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.63
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,6-dichlorobenzoic acid;2,2,2-trifluoroacetic acid
CID 68862706
2-chloro-6-(1-cyanocyclopropyl)benzoic acid
CID 129080548
CID 11251659
CID 11251659
(3S)-1-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-hydroxypiperidine-4-carboxylic acid
CID 129080656
[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]phenyl]-(3-methyl-4,5,6,7-tetrahydropyrazolo[4,5-b]pyridin-1-yl)methanone;ethane
CID 145304527
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
4-[(6R)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-(3-hydroxypyrrolidine-1-carbonyl)-4,5,6,7-tetrahydroindazol-3-yl]cyclohex-3-ene-1-carboxylic acid
CID 155803058
1-[3-chloro-2-(1,1-difluoroethyl)phenyl]cyclohexane-1-carboxylic acid
CID 117487556
3-chlorophthalic acid;phthalic acid
CID 174649164
1-(3-chloro-2-hydroxyphenyl)cyclobutane-1-carboxylic acid
CID 82618262
4-[(6S)-1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[2-(dimethylamino)ethylcarbamoyl]-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 155337497
4-[1-[2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoyl]-6-[(3S,4S)-3-(dimethylamino)-4-fluoropyrrolidine-1-carbonyl]-4,5,6,7-tetrahydroindazol-3-yl]cyclohexa-1,4-diene-1-carboxylic acid
CID 145304600

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The IUPAC name of 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid (CID 122458061) is 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid.
What is the SMILES notation for 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The canonical SMILES for 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid is O=C(O)c1c(Cl)cccc1C1(C(F)(F)F)CC1.
What is the InChIKey of 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
The InChIKey is IQXOOKVOCRHLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O2/c12-7-3-1-2-6(8(7)9(16)17)10(4-5-10)11(13,14)15/h1-3H,4-5H2,(H,16,17).
What are the key properties of 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid?
2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid has a molecular weight of 264.63 g/mol, XLogP of 3.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(trifluoromethyl)cyclopropyl]benzoic acid is sourced from PubChem (CID 122458061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).