3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid

C9H6ClF3O2 — CID 54478502

IUPAC3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid
SMILESO=C(O)C(F)(F)C(F)c1cccc(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-6-3-1-2-5(4-6)7(11)9(12,13)8(14)15/h1-4,7H,(H,14,15)
InChIKeyXNHSKAYXILBSHW-UHFFFAOYSA-N
MW238.59 g/mol
LogP3.07
Rot. Bonds3

About 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid

3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid (PubChem CID 54478502) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid
PubChem CID54478502
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid
SMILESO=C(O)C(F)(F)C(F)c1cccc(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-6-3-1-2-5(4-6)7(11)9(12,13)8(14)15/h1-4,7H,(H,14,15)
InChIKeyXNHSKAYXILBSHW-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-chlorophenyl)-3-fluorobutanoic acid
CID 105470514
2-(3-chlorophenyl)-2-(2,2,2-trifluoroethoxy)acetic acid
CID 18700123
(3-chlorophenyl)-fluoromethanol
CID 70239224
(2S,3S)-3-amino-3-(3-chlorophenyl)-2-hydroxypropanoic acid
CID 2762309
N-[[(3-chlorophenyl)-phenylmethyl]carbamoyl]-2,2,2-trifluoroacetamide
CID 15812180
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
(2R)-2-amino-2-(3-chlorophenyl)acetic acid;hydrochloride
CID 91800311
1-chloro-3-(1,1,1-trifluoropropan-2-yl)benzene
CID 83381765
2-(3-chlorophenyl)-3-oxobutanoic acid
CID 118537968
(3-chlorophenyl)methanediol
CID 20679602
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid?
The IUPAC name of 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid (CID 54478502) is 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid.
What is the SMILES notation for 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid?
The canonical SMILES for 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid is O=C(O)C(F)(F)C(F)c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid?
The InChIKey is XNHSKAYXILBSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-6-3-1-2-5(4-6)7(11)9(12,13)8(14)15/h1-4,7H,(H,14,15).
What are the key properties of 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid?
3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid has a molecular weight of 238.59 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2,2,3-trifluoropropanoic acid is sourced from PubChem (CID 54478502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).