3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene

C27H31F3 — CID 139961413

IUPAC3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)ccc4CC3)c(F)c2F)CC1
InChIInChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-20(9-7-18)24-14-15-25(27(30)26(24)29)21-11-10-19-12-13-23(28)17-22(19)16-21/h12-18,20H,2-11H2,1H3
InChIKeyMHPQZXCORMVVJM-UHFFFAOYSA-N
MW412.54 g/mol
LogP8.44
Rot. Bonds6

About 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene

3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene (PubChem CID 139961413) has the molecular formula C27H31F3 and a molecular weight of 412.54 g/mol. Its IUPAC name is 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene
PubChem CID139961413
Molecular FormulaC27H31F3
Molecular Weight412.54 g/mol
Exact Mass412.24
IUPAC Name3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)ccc4CC3)c(F)c2F)CC1
InChIInChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-20(9-7-18)24-14-15-25(27(30)26(24)29)21-11-10-19-12-13-23(28)17-22(19)16-21/h12-18,20H,2-11H2,1H3
InChIKeyMHPQZXCORMVVJM-UHFFFAOYSA-N
XLogP8.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-2,3-difluoro-4-propylbenzene
CID 59874072
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-pentoxybenzene
CID 134358701
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065275
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
1-[2,3-difluoro-4-(4-octylcyclohexyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 134358699
1-butyl-4-[4-[2,3-difluoro-4-(4-heptylcyclohexyl)phenyl]phenyl]-2,3-difluorobenzene
CID 67730689
6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
CID 118593563
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139952238
2,3-difluoro-4-(4-heptylcyclohexyl)benzonitrile
CID 14548534
2,3-difluoro-1-methoxy-4-(4-pentylcyclohexyl)benzene
CID 53418387

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene?
The IUPAC name of 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene (CID 139961413) is 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene.
What is the SMILES notation for 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene?
The canonical SMILES for 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene is CCCCCC1CCC(c2ccc(C3=Cc4cc(F)ccc4CC3)c(F)c2F)CC1.
What is the InChIKey of 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene?
The InChIKey is MHPQZXCORMVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3/c1-2-3-4-5-18-6-8-20(9-7-18)24-14-15-25(27(30)26(24)29)21-11-10-19-12-13-23(28)17-22(19)16-21/h12-18,20H,2-11H2,1H3.
What are the key properties of 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene?
3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene has a molecular weight of 412.54 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-6-fluoro-1,2-dihydronaphthalene is sourced from PubChem (CID 139961413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).