1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol

C21H33FO — CID 176730372

IUPAC1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol
SMILESCCCCCC(Cc1ccc(C)c(F)c1)CC1(O)CCCCC1
InChIInChI=1S/C21H33FO/c1-3-4-6-9-19(16-21(23)12-7-5-8-13-21)14-18-11-10-17(2)20(22)15-18/h10-11,15,19,23H,3-9,12-14,16H2,1-2H3
InChIKeyNUYJKEQEAUBVEC-UHFFFAOYSA-N
MW320.49 g/mol
LogP5.96
Rot. Bonds8

About 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol

1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol (PubChem CID 176730372) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol
PubChem CID176730372
Molecular FormulaC21H33FO
Molecular Weight320.49 g/mol
Exact Mass320.25
IUPAC Name1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol
SMILESCCCCCC(Cc1ccc(C)c(F)c1)CC1(O)CCCCC1
InChIInChI=1S/C21H33FO/c1-3-4-6-9-19(16-21(23)12-7-5-8-13-21)14-18-11-10-17(2)20(22)15-18/h10-11,15,19,23H,3-9,12-14,16H2,1-2H3
InChIKeyNUYJKEQEAUBVEC-UHFFFAOYSA-N
XLogP5.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-Phenyl-3-methyl-3-pentanol
CID 61516
2-Methyl-4-phenyl-2-butanol
CID 7632
Benzeneethanol, alpha,alpha,4-trimethyl-
CID 88710
trans-(1R,3R)-3-[4-(2-methylnonan-2-yl)phenyl]cyclohexan-1-ol
CID 44452506
cis-(1R,3S)-3-[4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
CID 44452649
(1R*,3S*)-3-[4-(1,1-dimethylheptyl)phenyl]cyclohexanol
CID 44452650
1-Benzylcyclohexan-1-ol
CID 74753
trans-(1R,3R)-3-[4-(2-methyldecan-2-yl)phenyl]cyclohexan-1-ol
CID 44452507
trans-(1R,3R)-3-[4-(2-methyloctan-2-yl)phenyl]cyclohexan-1-ol
CID 44452561
trans-(1R,3R)-3-[4-(2-methylhexan-2-yl)phenyl]cyclohexan-1-ol
CID 44452580
trans-(1R,3R)-3-[4-(2-methylheptan-2-yl)phenyl]cyclohexan-1-ol
CID 44452581
cis-(1R,3S)-3-[4-(2-methylnonan-2-yl)phenyl]cyclohexan-1-ol
CID 44452622

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol?
The IUPAC name of 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol (CID 176730372) is 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol.
What is the SMILES notation for 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol?
The canonical SMILES for 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol is CCCCCC(Cc1ccc(C)c(F)c1)CC1(O)CCCCC1.
What is the InChIKey of 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol?
The InChIKey is NUYJKEQEAUBVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO/c1-3-4-6-9-19(16-21(23)12-7-5-8-13-21)14-18-11-10-17(2)20(22)15-18/h10-11,15,19,23H,3-9,12-14,16H2,1-2H3.
What are the key properties of 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol?
1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol has a molecular weight of 320.49 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluoro-4-methylphenyl)methyl]heptyl]cyclohexan-1-ol is sourced from PubChem (CID 176730372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).