1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol

C15H22ClFO — CID 103053392

IUPAC1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cc(Cl)ccc1F)C(C)(C)C
InChIInChI=1S/C15H22ClFO/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10,13,18H,7,9H2,1-4H3
InChIKeyDOPPMYZVWQBJQW-UHFFFAOYSA-N
MW272.79 g/mol
LogP4.45
Rot. Bonds4

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

1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol (PubChem CID 103053392) has the molecular formula C15H22ClFO and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
PubChem CID103053392
Molecular FormulaC15H22ClFO
Molecular Weight272.79 g/mol
Exact Mass272.13
IUPAC Name1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cc(Cl)ccc1F)C(C)(C)C
InChIInChI=1S/C15H22ClFO/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10,13,18H,7,9H2,1-4H3
InChIKeyDOPPMYZVWQBJQW-UHFFFAOYSA-N
XLogP4.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.79
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 63834393
1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 115831221
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentane-2,3-diol
CID 103457308
4-(5-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 103049449
1-(5-chloro-2-fluorophenyl)-3-propan-2-yloxypropan-2-ol
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1-(5-chloro-2-fluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-ol
CID 103048235
4-chloro-2-(4-chloro-2-methylpentyl)-1-fluorobenzene
CID 103050578
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-3-ol
CID 103049445
3-(5-chloro-2-fluorophenyl)-2-methylpropanoic acid
CID 83402731
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176
3-(5-chloro-2-fluorophenyl)-2-hydroxypropanoic acid
CID 83441782
1-(5-chloro-2-fluorophenyl)-4-methoxy-3-methylbutan-2-ol
CID 103047797

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol (CID 103053392) is 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol is CC(CC(O)Cc1cc(Cl)ccc1F)C(C)(C)C.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The InChIKey is DOPPMYZVWQBJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFO/c1-10(15(2,3)4)7-13(18)9-11-8-12(16)5-6-14(11)17/h5-6,8,10,13,18H,7,9H2,1-4H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol has a molecular weight of 272.79 g/mol, XLogP of 4.45, 4 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)-4,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 103053392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).