4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

C30H32FN — CID 139874581

IUPAC4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)CC1
InChIInChI=1S/C30H32FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h2,9-10,12-13,15,17-20,22-23H,1,3-8,11,14,16H2
InChIKeyKWHGTFVVVBQTNW-UHFFFAOYSA-N
MW425.59 g/mol
LogP7.95
Rot. Bonds8

About 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile

4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (PubChem CID 139874581) has the molecular formula C30H32FN and a molecular weight of 425.59 g/mol. Its IUPAC name is 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
PubChem CID139874581
Molecular FormulaC30H32FN
Molecular Weight425.59 g/mol
Exact Mass425.25
IUPAC Name4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile
SMILESC=CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)CC1
InChIInChI=1S/C30H32FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h2,9-10,12-13,15,17-20,22-23H,1,3-8,11,14,16H2
InChIKeyKWHGTFVVVBQTNW-UHFFFAOYSA-N
XLogP7.95
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.59
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139875006
1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]-2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalene
CID 139872559
1-fluoro-2-[2-[4-[(E)-pent-3-enyl]phenyl]ethynyl]-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalene
CID 139876196
4-[2-[6-(4-but-3-enyl-2-fluorophenyl)-1-fluoronaphthalen-2-yl]ethyl]benzonitrile
CID 139873321
6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139874142
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139871369
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
6-[2-[2,6-difluoro-4-[2-(4-prop-2-enylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139859598
2-[2-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]ethynyl]-1-fluoro-6-propylnaphthalene
CID 139876531
2-but-3-enyl-1-fluoro-6-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]naphthalene
CID 139862364
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
6-[2-(4-ethenylcyclohexyl)ethyl]-1-fluoro-2-[2-(4-methylphenyl)ethynyl]naphthalene
CID 139877207

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile (CID 139874581) is 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is C=CCC1CCC(CCc2ccc3c(F)c(CCc4ccc(C#N)cc4)ccc3c2)CC1.
What is the InChIKey of 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
The InChIKey is KWHGTFVVVBQTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FN/c1-2-3-22-4-6-23(7-5-22)8-11-25-15-19-29-28(20-25)18-17-27(30(29)31)16-14-24-9-12-26(21-32)13-10-24/h2,9-10,12-13,15,17-20,22-23H,1,3-8,11,14,16H2.
What are the key properties of 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile?
4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile has a molecular weight of 425.59 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-fluoro-6-[2-(4-prop-2-enylcyclohexyl)ethyl]naphthalen-2-yl]ethyl]benzonitrile is sourced from PubChem (CID 139874581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).