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

C15H22ClFO — CID 115831221

IUPAC1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cccc(F)c1Cl)C(C)(C)C
InChIInChI=1S/C15H22ClFO/c1-10(15(2,3)4)8-12(18)9-11-6-5-7-13(17)14(11)16/h5-7,10,12,18H,8-9H2,1-4H3
InChIKeyGLGUNSLASQOCPM-UHFFFAOYSA-N
MW272.79 g/mol
LogP4.45
Rot. Bonds4

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

1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol (PubChem CID 115831221) has the molecular formula C15H22ClFO and a molecular weight of 272.79 g/mol. Its IUPAC name is 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol.

Molecular Properties

Compound Name1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol
PubChem CID115831221
Molecular FormulaC15H22ClFO
Molecular Weight272.79 g/mol
Exact Mass272.13
IUPAC Name1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol
SMILESCC(CC(O)Cc1cccc(F)c1Cl)C(C)(C)C
InChIInChI=1S/C15H22ClFO/c1-10(15(2,3)4)8-12(18)9-11-6-5-7-13(17)14(11)16/h5-7,10,12,18H,8-9H2,1-4H3
InChIKeyGLGUNSLASQOCPM-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-amino-3-(2-chloro-3-fluorophenyl)propan-2-ol
CID 112653165
1-(5-chloro-2-fluorophenyl)-4,5,5-trimethylhexan-2-ol
CID 103053392
1-(2-chloro-3-fluorophenyl)-3-methoxybutan-2-ol
CID 112653497
1-(2-chloro-3-fluorophenyl)-3-(2-chlorophenyl)propan-2-ol
CID 112653439
1-(2-chloro-3-fluorophenyl)-4-(diethylamino)butan-2-ol
CID 112653492
1-(2-chloro-3-fluorophenyl)-5-methoxypentan-2-ol
CID 112653463
2-(2-chloro-3-fluorophenyl)-1-(2,6-difluorophenyl)ethanol
CID 112653011
1-(3-chloro-2-fluorophenyl)-4-methylpentan-2-ol
CID 82802177
1-(2-chloro-3-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-ol
CID 103547608
1-(2-chloro-3-fluorophenyl)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 115983590
1-(2-tert-butylphenyl)-2-(2-chloro-3-fluorophenyl)ethanol
CID 115831158

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The IUPAC name of 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol (CID 115831221) is 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol.
What is the SMILES notation for 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The canonical SMILES for 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol is CC(CC(O)Cc1cccc(F)c1Cl)C(C)(C)C.
What is the InChIKey of 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
The InChIKey is GLGUNSLASQOCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClFO/c1-10(15(2,3)4)8-12(18)9-11-6-5-7-13(17)14(11)16/h5-7,10,12,18H,8-9H2,1-4H3.
What are the key properties of 1-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol?
1-(2-chloro-3-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-(2-chloro-3-fluorophenyl)-4,5,5-trimethylhexan-2-ol is sourced from PubChem (CID 115831221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).