6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile

C30H31F4N — CID 139817654

IUPAC6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCCCCCC1CCC(CCc2cc(F)c(-c3ccc4c(F)c(C#N)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F4N/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-27(32)29(28(33)15-21)22-12-13-24-23(16-22)17-26(31)25(18-35)30(24)34/h12-17,19-20H,2-11H2,1H3
InChIKeyNJTAFTAOLYEIAC-UHFFFAOYSA-N
MW481.58 g/mol
LogP9.25
Rot. Bonds8

About 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile

6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile (PubChem CID 139817654) has the molecular formula C30H31F4N and a molecular weight of 481.58 g/mol. Its IUPAC name is 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile.

Molecular Properties

Compound Name6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
PubChem CID139817654
Molecular FormulaC30H31F4N
Molecular Weight481.58 g/mol
Exact Mass481.24
IUPAC Name6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile
SMILESCCCCCC1CCC(CCc2cc(F)c(-c3ccc4c(F)c(C#N)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F4N/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-27(32)29(28(33)15-21)22-12-13-24-23(16-22)17-26(31)25(18-35)30(24)34/h12-17,19-20H,2-11H2,1H3
InChIKeyNJTAFTAOLYEIAC-UHFFFAOYSA-N
XLogP9.25
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.58
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2,6-difluorobenzonitrile
CID 67895957
2,6-difluoro-4-[2-[1-fluoro-6-[2-(4-hexylcyclohexyl)ethyl]naphthalen-2-yl]ethynyl]benzonitrile
CID 139851407
6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855660
6-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,3-difluoronaphthalene-2-carbonitrile
CID 20808401
2-(difluoromethoxy)-6-[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,3-difluoronaphthalene
CID 139855726
6-[2,6-difluoro-4-(4-heptylcyclohexyl)phenyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856611
6-[4-(4-ethylphenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817536
2-(4-chloro-3-fluorophenyl)-1,3-difluoro-5-[2-[4-[2-(4-heptylphenyl)ethyl]cyclohexyl]ethyl]benzene
CID 54363230
4-[2-[4-(4-decylcyclohexyl)cyclohexyl]ethyl]-2-fluorobenzonitrile
CID 67894337
2,6-difluoro-4-[2-[1-fluoro-6-[2-(5-pentyl-1,3-dioxan-2-yl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139871664
6-[4-(4-ethyl-2-fluorophenyl)phenyl]-1,3-difluoronaphthalene-2-carbonitrile
CID 139817685
6-[4-(2,6-difluoro-4-pentylphenyl)-2-fluorophenyl]-1,2,3-trifluoronaphthalene
CID 139846752

Frequently Asked Questions

What is the IUPAC name of 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile?
The IUPAC name of 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile (CID 139817654) is 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile.
What is the SMILES notation for 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile?
The canonical SMILES for 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile is CCCCCC1CCC(CCc2cc(F)c(-c3ccc4c(F)c(C#N)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile?
The InChIKey is NJTAFTAOLYEIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F4N/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-14-27(32)29(28(33)15-21)22-12-13-24-23(16-22)17-26(31)25(18-35)30(24)34/h12-17,19-20H,2-11H2,1H3.
What are the key properties of 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile?
6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile has a molecular weight of 481.58 g/mol, XLogP of 9.25, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-1,3-difluoronaphthalene-2-carbonitrile is sourced from PubChem (CID 139817654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).