4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid

C11H12ClFO3 — CID 114488545

IUPAC4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
SMILESCC(CC(O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-6(11(15)16)5-9(14)7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16)
InChIKeyNBBJOGNIMWILGX-UHFFFAOYSA-N
MW246.66 g/mol
LogP2.62
Rot. Bonds4

About 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid

4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid (PubChem CID 114488545) has the molecular formula C11H12ClFO3 and a molecular weight of 246.66 g/mol. Its IUPAC name is 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
PubChem CID114488545
Molecular FormulaC11H12ClFO3
Molecular Weight246.66 g/mol
Exact Mass246.05
IUPAC Name4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid
SMILESCC(CC(O)c1cccc(Cl)c1F)C(=O)O
InChIInChI=1S/C11H12ClFO3/c1-6(11(15)16)5-9(14)7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16)
InChIKeyNBBJOGNIMWILGX-UHFFFAOYSA-N
XLogP2.62
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,3S)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237008
(1S,3R)-3-amino-1-(3-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237314
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
[3-(3-chloro-2-fluorophenyl)-3-hydroxypropyl]carbamic acid
CID 71254848
2-amino-2-(3-chloro-2-fluorophenyl)acetic acid;hydrochloride
CID 175479963
3-amino-1-(3-chloro-2-fluorophenyl)propan-1-ol
CID 81262700
1-chloro-2-fluoro-3-[(2S)-3-methylbutan-2-yl]benzene
CID 147465889
1-(3-chloro-2-fluorophenyl)-2-(4-ethylphenyl)ethanol
CID 64712768
1-(3-chloro-2-fluorophenyl)-2-(ethylamino)ethanol
CID 114488974
4-amino-3-(3-chloro-2-fluorophenyl)pentanoic acid
CID 114489141
3-(3-chloro-2-fluorophenyl)-3-hydroxypropanenitrile
CID 114489174
1-(3-chloro-2-fluorophenyl)-2-(2,6-difluorophenyl)ethanol
CID 81263148

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid?
The IUPAC name of 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid (CID 114488545) is 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid?
The canonical SMILES for 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid is CC(CC(O)c1cccc(Cl)c1F)C(=O)O.
What is the InChIKey of 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid?
The InChIKey is NBBJOGNIMWILGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO3/c1-6(11(15)16)5-9(14)7-3-2-4-8(12)10(7)13/h2-4,6,9,14H,5H2,1H3,(H,15,16).
What are the key properties of 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid?
4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid has a molecular weight of 246.66 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-fluorophenyl)-4-hydroxy-2-methylbutanoic acid is sourced from PubChem (CID 114488545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).