5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol

C13H17F3O — CID 115829925

IUPAC5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol
SMILESCC(C)CCCC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3O/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11,17H,3-5H2,1-2H3
InChIKeyGAXDJJLBKNOIIK-UHFFFAOYSA-N
MW246.27 g/mol
LogP3.96
Rot. Bonds5

About 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol

5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol (PubChem CID 115829925) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol.

Molecular Properties

Compound Name5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol
PubChem CID115829925
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol
SMILESCC(C)CCCC(O)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H17F3O/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11,17H,3-5H2,1-2H3
InChIKeyGAXDJJLBKNOIIK-UHFFFAOYSA-N
XLogP3.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-amine
CID 105028635
3-cyclopentyl-1-(2,3,4-trifluorophenyl)propan-1-ol
CID 115797110
2-methyl-1-(2,3,4-trifluorophenyl)butan-1-ol
CID 63718158
(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
1-(4-chlorophenyl)-5-methylhexan-1-ol
CID 83158277
1-(2-bromo-5-chlorophenyl)-5-methylhexan-1-ol
CID 83158968
2-propoxy-1-(2,3,4-trifluorophenyl)ethanol
CID 62964280
N-methyl-3-(2,3,4-trifluorophenyl)butan-1-amine
CID 81012969
1-(2-chlorofuran-3-yl)-5-methylhexan-1-ol
CID 106693965
(4-propan-2-ylcyclohexyl)-(2,3,4-trifluorophenyl)methanol
CID 65425286
2-(2-fluoro-3-methoxyphenyl)-1-(2,3,4-trifluorophenyl)ethanol
CID 115832717
4-methyl-N-propyl-1-(2,3,4-trifluorophenyl)pentan-1-amine
CID 55186996

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol?
The IUPAC name of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol (CID 115829925) is 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol.
What is the SMILES notation for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol?
The canonical SMILES for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol is CC(C)CCCC(O)c1ccc(F)c(F)c1F.
What is the InChIKey of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol?
The InChIKey is GAXDJJLBKNOIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-8(2)4-3-5-11(17)9-6-7-10(14)13(16)12(9)15/h6-8,11,17H,3-5H2,1-2H3.
What are the key properties of 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol?
5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol has a molecular weight of 246.27 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(2,3,4-trifluorophenyl)hexan-1-ol is sourced from PubChem (CID 115829925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).