1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol

C13H18ClFO — CID 103049445

IUPAC1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
SMILESCC(C)(C)C(O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8,12,16H,4,7H2,1-3H3
InChIKeyIYVLKVNROUWZSN-UHFFFAOYSA-N
MW244.74 g/mol
LogP3.82
Rot. Bonds3

About 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol

1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol (PubChem CID 103049445) has the molecular formula C13H18ClFO and a molecular weight of 244.74 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
PubChem CID103049445
Molecular FormulaC13H18ClFO
Molecular Weight244.74 g/mol
Exact Mass244.10
IUPAC Name1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
SMILESCC(C)(C)C(O)CCc1cc(Cl)ccc1F
InChIInChI=1S/C13H18ClFO/c1-13(2,3)12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8,12,16H,4,7H2,1-3H3
InChIKeyIYVLKVNROUWZSN-UHFFFAOYSA-N
XLogP3.82
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.74
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)-4,4-dimethylpentan-3-ol
CID 62197542
4-chloro-2-(4-chloro-5,5-dimethylhexyl)-1-fluorobenzene
CID 103050556
4-(5-chloro-2-fluorophenyl)-2-methylbutan-2-ol
CID 82471705
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308
4-(5-chloro-2-fluorophenyl)-N,2-dimethylbutan-1-amine
CID 103050463
1-(4-fluoro-3-methylphenyl)-4,4-dimethylpentan-3-ol
CID 64514428
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-(5-chloro-2-methoxyphenyl)-3,3-dimethylbutan-2-ol
CID 62606334
1-[2-(5-chloro-2-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 96662686
2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693
1-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 103047472

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol (CID 103049445) is 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol is CC(C)(C)C(O)CCc1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol?
The InChIKey is IYVLKVNROUWZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO/c1-13(2,3)12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8,12,16H,4,7H2,1-3H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol?
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol has a molecular weight of 244.74 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol is sourced from PubChem (CID 103049445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).