3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid

C10H6ClF5O2 — CID 162738261

IUPAC3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H6ClF5O2/c11-7-3-5(9(12,13)4-8(17)18)1-2-6(7)10(14,15)16/h1-3H,4H2,(H,17,18)
InChIKeyRMWWWYBPCDARFA-UHFFFAOYSA-N
MW288.60 g/mol
LogP3.93
Rot. Bonds3

About 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid

3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid (PubChem CID 162738261) has the molecular formula C10H6ClF5O2 and a molecular weight of 288.60 g/mol. Its IUPAC name is 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
PubChem CID162738261
Molecular FormulaC10H6ClF5O2
Molecular Weight288.60 g/mol
Exact Mass288.00
IUPAC Name3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid
SMILESO=C(O)CC(F)(F)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C10H6ClF5O2/c11-7-3-5(9(12,13)4-8(17)18)1-2-6(7)10(14,15)16/h1-3H,4H2,(H,17,18)
InChIKeyRMWWWYBPCDARFA-UHFFFAOYSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.60
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-chloro-4-(trifluoromethyl)phenyl]acetic acid
CID 57367989
3,3-difluoro-3-(4-hydroxyphenyl)propanoic acid
CID 84670441
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
3-[4-chloro-3-(trifluoromethyl)phenyl]-3-oxopropanoic acid
CID 56616467
3-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
CID 162738155
3-(3,5-difluorophenyl)-3,3-difluoropropanoic acid
CID 162738237
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]-3,3-difluoropropanoic acid
CID 162738258
5-bromo-1-[3-chloro-4-(trifluoromethyl)phenyl]pentan-1-one
CID 146009408
3,3-difluoro-3-(3-methylphenyl)propanoic acid;ethane
CID 170751473
3-(3-bromo-4-methoxyphenyl)-3,3-difluoropropanoic acid
CID 116838347
3-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]-3-methylbutanoic acid
CID 117477877
2-(4-tert-butyl-3-chlorophenyl)-2,2-difluoro-N-methylethanamine
CID 105424776

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid?
The IUPAC name of 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid (CID 162738261) is 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid?
The canonical SMILES for 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid is O=C(O)CC(F)(F)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid?
The InChIKey is RMWWWYBPCDARFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5O2/c11-7-3-5(9(12,13)4-8(17)18)1-2-6(7)10(14,15)16/h1-3H,4H2,(H,17,18).
What are the key properties of 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid?
3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid has a molecular weight of 288.60 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-difluoropropanoic acid is sourced from PubChem (CID 162738261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).