1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol

C13H18ClFO2 — CID 103457308

IUPAC1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
SMILESCC(C)(C)C(O)C(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFO2/c1-13(2,3)12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11-12,16-17H,7H2,1-3H3
InChIKeyVNGVDOAPUXWRRL-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.79
Rot. Bonds3

About 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol

1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol (PubChem CID 103457308) has the molecular formula C13H18ClFO2 and a molecular weight of 260.74 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
PubChem CID103457308
Molecular FormulaC13H18ClFO2
Molecular Weight260.74 g/mol
Exact Mass260.10
IUPAC Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
SMILESCC(C)(C)C(O)C(O)Cc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFO2/c1-13(2,3)12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11-12,16-17H,7H2,1-3H3
InChIKeyVNGVDOAPUXWRRL-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 103053392
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
1-(3,4-difluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457159
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
CID 103049445
1-(5-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-2-ol
CID 103047797
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
3-(5-chloro-2-fluorophenyl)-1-cyclopropyl-1-methoxypropan-2-ol
CID 103048349
1-(4-chloro-2-fluorophenyl)-3,3-dimethylbutane-1,2-diol
CID 103457370
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanal
CID 103047677
4-chloro-2-[3-chloro-2-(chloromethyl)-2-methylpropyl]-1-fluorobenzene
CID 103051481
1-(2,5-dichlorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713299
1-(5-chloro-2-methoxyphenyl)-3,4,4-trimethylpentan-2-ol
CID 114270657

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol (CID 103457308) is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol is CC(C)(C)C(O)C(O)Cc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol?
The InChIKey is VNGVDOAPUXWRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO2/c1-13(2,3)12(17)11(16)7-8-6-9(14)4-5-10(8)15/h4-6,11-12,16-17H,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol?
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol has a molecular weight of 260.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol is sourced from PubChem (CID 103457308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).