6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene

C27H30F4 — CID 139952238

IUPAC6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(F)c(F)c4CC3)c(F)c2)CC1
InChIInChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30/h10,12,14-18H,2-9,11,13H2,1H3
InChIKeyBFLRQDZPVRESMW-UHFFFAOYSA-N
MW430.53 g/mol
LogP8.58
Rot. Bonds6

About 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene

6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene (PubChem CID 139952238) has the molecular formula C27H30F4 and a molecular weight of 430.53 g/mol. Its IUPAC name is 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene.

Molecular Properties

Compound Name6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
PubChem CID139952238
Molecular FormulaC27H30F4
Molecular Weight430.53 g/mol
Exact Mass430.23
IUPAC Name6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
SMILESCCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(F)c(F)c4CC3)c(F)c2)CC1
InChIInChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30/h10,12,14-18H,2-9,11,13H2,1H3
InChIKeyBFLRQDZPVRESMW-UHFFFAOYSA-N
XLogP8.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.53
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-8-fluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139960382
6-fluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-7-methoxy-1,2-dihydronaphthalene
CID 139961109
1,2,3-trifluoro-7-(4-pentylcyclohexyl)-9H-fluorene
CID 12069695
7-ethyl-3-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-8-fluoro-1,2-dihydronaphthalene
CID 139960412
6-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,3-difluoro-7,8-dihydronaphthalene-2-carbonitrile
CID 139951958
(5,6,7-trifluoro-3,4-dihydronaphthalen-2-yl) 4-(4-pentylcyclohexyl)benzoate
CID 139951924
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
6,7-difluoro-2-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,4-dihydronaphthalene
CID 139961787
1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
6-[4-(4-butylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene;1,2,3-trifluoro-6-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]naphthalene
CID 160628288

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The IUPAC name of 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene (CID 139952238) is 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene.
What is the SMILES notation for 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The canonical SMILES for 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene is CCCCCC1CCC(c2ccc(C3=Cc4cc(F)c(F)c(F)c4CC3)c(F)c2)CC1.
What is the InChIKey of 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
The InChIKey is BFLRQDZPVRESMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F4/c1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-22(24(28)15-19)20-11-13-23-21(14-20)16-25(29)27(31)26(23)30/h10,12,14-18H,2-9,11,13H2,1H3.
What are the key properties of 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene?
6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene has a molecular weight of 430.53 g/mol, XLogP of 8.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-3-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139952238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).