2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine

C31H45F2NO — CID 144733803

IUPAC2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine
SMILESCCC(C)/C=C/C1CCC(c2ccc(-c3cc(F)c(O)c(F)c3)cc2)CC1.CCCCCCNC
InChIInChI=1S/C24H28F2O.C7H17N/c1-3-16(2)4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-22(25)24(27)23(26)15-21;1-3-4-5-6-7-8-2/h4-5,10-18,27H,3,6-9H2,1-2H3;8H,3-7H2,1-2H3/b5-4+;
InChIKeyHWVJBZWHZRDOJY-FXRZFVDSSA-N
MW485.70 g/mol
LogP9.00
Rot. Bonds10

About 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine

2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine (PubChem CID 144733803) has the molecular formula C31H45F2NO and a molecular weight of 485.70 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine
PubChem CID144733803
Molecular FormulaC31H45F2NO
Molecular Weight485.70 g/mol
Exact Mass485.35
IUPAC Name2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine
SMILESCCC(C)/C=C/C1CCC(c2ccc(-c3cc(F)c(O)c(F)c3)cc2)CC1.CCCCCCNC
InChIInChI=1S/C24H28F2O.C7H17N/c1-3-16(2)4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-22(25)24(27)23(26)15-21;1-3-4-5-6-7-8-2/h4-5,10-18,27H,3,6-9H2,1-2H3;8H,3-7H2,1-2H3/b5-4+;
InChIKeyHWVJBZWHZRDOJY-FXRZFVDSSA-N
XLogP9.00
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.70
LogP ≤ 59.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine with MolForge

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Related Compounds

1,3-difluoro-5-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]-2-octan-2-yloxybenzene
CID 20750952
1-[4-(2-fluoroethenyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 67859483
1-butoxy-4-[4-[4-(2-fluoroethenyl)cyclohexyl]phenyl]benzene
CID 67859342
2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane
CID 144684748
CID 162030737
CID 162030737
2-fluoro-4-[4-(4-propylcyclohexyl)phenyl]phenol;octane;propane
CID 145122108
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-[4-[(E)-2-fluoroethenyl]cyclohexyl]-4-pentylbenzene
CID 19798701
1-heptyl-4-[4-[4-(2-methylbutyl)cyclohexyl]phenyl]benzene
CID 20538933
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
5-[2-fluoro-4-[4-[(E)-2-(4-prop-2-enoxycyclohexyl)ethenyl]cyclohexyl]phenyl]-2-pentylpyridine
CID 20654489

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine?
The IUPAC name of 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine (CID 144733803) is 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine?
The canonical SMILES for 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine is CCC(C)/C=C/C1CCC(c2ccc(-c3cc(F)c(O)c(F)c3)cc2)CC1.CCCCCCNC.
What is the InChIKey of 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine?
The InChIKey is HWVJBZWHZRDOJY-FXRZFVDSSA-N. The full InChI is InChI=1S/C24H28F2O.C7H17N/c1-3-16(2)4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)21-14-22(25)24(27)23(26)15-21;1-3-4-5-6-7-8-2/h4-5,10-18,27H,3,6-9H2,1-2H3;8H,3-7H2,1-2H3/b5-4+;.
What are the key properties of 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine?
2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine has a molecular weight of 485.70 g/mol, XLogP of 9.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-[(E)-3-methylpent-1-enyl]cyclohexyl]phenyl]phenol;N-methylhexan-1-amine is sourced from PubChem (CID 144733803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).