3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid

C17H16ClFO2 — CID 138006654

IUPAC3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C17H16ClFO2/c1-17(2,16(20)21)10-11-3-5-12(6-4-11)14-9-13(18)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyNLEALEWJCWKKNL-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.80
Rot. Bonds4

About 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid

3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid (PubChem CID 138006654) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
PubChem CID138006654
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O
InChIInChI=1S/C17H16ClFO2/c1-17(2,16(20)21)10-11-3-5-12(6-4-11)14-9-13(18)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyNLEALEWJCWKKNL-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[4-fluoro-3-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117325421
2-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 123834349
3-(3,5-difluoro-4-methylsulfanylphenyl)-2,2-dimethylpropanoic acid
CID 117404944
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(oxamoylamino)pentanoic acid
CID 122447009
(2S,4R)-4-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2-ethoxyethyl)-2-methylpentanoic acid
CID 129189574
2,2-dimethyl-3-(4-sulfanylphenyl)propanoic acid
CID 3354333
3-[3-hydroxy-4-(hydroxymethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117321762
3-[5-chloro-2-(difluoromethyl)phenyl]-2,2-dimethylpropanoic acid
CID 117411418
(2S)-3-(4-chlorophenyl)-2-hydroxy-2-methylpropanoic acid
CID 130693679
(3S,5R)-4-tert-butyl-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylic acid
CID 130408110
3-[3-fluoro-4-(methylcarbamoyl)phenyl]-2,2-dimethylpropanoic acid
CID 158706666
3-(5-chloro-3-fluoro-2-methoxyphenyl)-2,2-dimethylpropanoic acid
CID 117406150

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid (CID 138006654) is 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(-c2cc(Cl)ccc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is NLEALEWJCWKKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-17(2,16(20)21)10-11-3-5-12(6-4-11)14-9-13(18)7-8-15(14)19/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid?
3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 306.76 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-chloro-2-fluorophenyl)phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 138006654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).