1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol

C12H16ClFO2 — CID 103457370

IUPAC1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFO2/c1-12(2,3)11(16)10(15)8-5-4-7(13)6-9(8)14/h4-6,10-11,15-16H,1-3H3
InChIKeyNDBGPHARDSYYNI-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.92
Rot. Bonds2

About 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol

1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol (PubChem CID 103457370) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
PubChem CID103457370
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)C(O)c1ccc(Cl)cc1F
InChIInChI=1S/C12H16ClFO2/c1-12(2,3)11(16)10(15)8-5-4-7(13)6-9(8)14/h4-6,10-11,15-16H,1-3H3
InChIKeyNDBGPHARDSYYNI-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457269
1-(4-chloro-2-fluorophenyl)propane-1,2,3-triol
CID 170817442
1-(4-fluoro-2-methylphenyl)-3,3-dimethylbutane-1,2-diol
CID 103457195
3-bromo-1-(4-chloro-2-fluorophenyl)propane-1,2-diol
CID 171859552
3-(4-chloro-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanenitrile
CID 114867065
(2R,3R)-3-amino-3-(4-chloro-2-fluorophenyl)-1,1,1-trifluoropropan-2-ol
CID 171159862
1-(4-chloro-2-fluorophenyl)-3-methylbut-3-en-1-ol
CID 79177590
4-(4-chloro-2-fluorophenyl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 114859613
4-(4-chloro-2-fluorophenyl)-4-hydroxy-3-methylbutanoic acid
CID 114859596
1-(4-chloro-2-fluorophenyl)-2-ethoxy-2-methylpropan-1-ol
CID 116713638
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308
1-(4-chloro-2-fluorophenyl)-5,5-dimethylhex-3-yn-1-ol
CID 114190163

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol (CID 103457370) is 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol is CC(C)(C)C(O)C(O)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
The InChIKey is NDBGPHARDSYYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-12(2,3)11(16)10(15)8-5-4-7(13)6-9(8)14/h4-6,10-11,15-16H,1-3H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol?
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol has a molecular weight of 246.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 103457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).