4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid

C11H10ClF3O2 — CID 117108467

IUPAC4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h4-6H,1-3H2,(H,16,17)
InChIKeyXGFWKSXOTNWPRL-UHFFFAOYSA-N
MW266.65 g/mol
LogP3.77
Rot. Bonds4

About 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid

4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 117108467) has the molecular formula C11H10ClF3O2 and a molecular weight of 266.65 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
PubChem CID117108467
Molecular FormulaC11H10ClF3O2
Molecular Weight266.65 g/mol
Exact Mass266.03
IUPAC Name4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid
SMILESO=C(O)CCCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C11H10ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h4-6H,1-3H2,(H,16,17)
InChIKeyXGFWKSXOTNWPRL-UHFFFAOYSA-N
XLogP3.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.65
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[3-chloro-5-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 116698761
6-[3-chloro-5-(trifluoromethyl)anilino]-6-oxohexanoic acid
CID 116698763
4-[4-chloro-2-(trifluoromethyl)phenyl]butanoic acid
CID 117108466
1-(bromomethyl)-3-chloro-5-(trifluoromethyl)benzene
CID 3714672
4-(4-chloro-2,6-difluorophenyl)butanoic acid
CID 117341296
4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
4-[3-[3-chloro-5-(trifluoromethyl)phenyl]propyl]morpholine
CID 170869712
1-chloro-3,5-bis(trifluoromethyl)benzene
CID 2769405
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 116700840
2-bromo-1-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 116700834

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid (CID 117108467) is 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid is O=C(O)CCCc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is XGFWKSXOTNWPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O2/c12-9-5-7(2-1-3-10(16)17)4-8(6-9)11(13,14)15/h4-6H,1-3H2,(H,16,17).
What are the key properties of 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid?
4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 266.65 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 117108467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).