3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene

C31H35F3 — CID 139861346

IUPAC3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1ccc2cc(-c3ccc(CCC4CCC(CC)CC4)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C31H35F3/c1-3-5-6-7-25-18-19-26-20-27(30(33)31(34)28(26)29(25)32)24-16-14-23(15-17-24)13-12-22-10-8-21(4-2)9-11-22/h3,5,14-22H,4,6-13H2,1-2H3/b5-3+
InChIKeyATYNBOCVFBSDAV-HWKANZROSA-N
MW464.62 g/mol
LogP9.58
Rot. Bonds8

About 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene

3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene (PubChem CID 139861346) has the molecular formula C31H35F3 and a molecular weight of 464.62 g/mol. Its IUPAC name is 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene.

Molecular Properties

Compound Name3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene
PubChem CID139861346
Molecular FormulaC31H35F3
Molecular Weight464.62 g/mol
Exact Mass464.27
IUPAC Name3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene
SMILESC/C=C/CCc1ccc2cc(-c3ccc(CCC4CCC(CC)CC4)cc3)c(F)c(F)c2c1F
InChIInChI=1S/C31H35F3/c1-3-5-6-7-25-18-19-26-20-27(30(33)31(34)28(26)29(25)32)24-16-14-23(15-17-24)13-12-22-10-8-21(4-2)9-11-22/h3,5,14-22H,4,6-13H2,1-2H3/b5-3+
InChIKeyATYNBOCVFBSDAV-HWKANZROSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.62
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-pentylnaphthalene
CID 139861400
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-propylnaphthalene
CID 139863615
1,2,8-trifluoro-3-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]-7-[(E)-prop-1-enyl]naphthalene
CID 139862727
3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139861073
3-ethenyl-1,2,8-trifluoro-7-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]naphthalene
CID 139861882
3-[4-(4-ethylcyclohexyl)phenyl]-1,2,8-trifluoro-7-propylnaphthalene
CID 139862117
7-but-3-enyl-3-(4-but-3-enylphenyl)-1,2,8-trifluoronaphthalene
CID 139861232
7-ethenyl-3-[4-[2-(4-ethenylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoronaphthalene
CID 139862731
1,2,8-trifluoro-7-pentyl-3-(4-propylphenyl)naphthalene
CID 139861938
6-[4-[2-(4-ethylcyclohexyl)ethyl]cyclohexyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139860944
6-[2-[4-(4-ethenylcyclohexyl)cyclohexyl]ethyl]-1-fluoro-2-[(E)-pent-3-enyl]naphthalene
CID 139861536
6-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1-fluoro-2-propylnaphthalene
CID 139861143

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene?
The IUPAC name of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene (CID 139861346) is 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene.
What is the SMILES notation for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene?
The canonical SMILES for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene is C/C=C/CCc1ccc2cc(-c3ccc(CCC4CCC(CC)CC4)cc3)c(F)c(F)c2c1F.
What is the InChIKey of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene?
The InChIKey is ATYNBOCVFBSDAV-HWKANZROSA-N. The full InChI is InChI=1S/C31H35F3/c1-3-5-6-7-25-18-19-26-20-27(30(33)31(34)28(26)29(25)32)24-16-14-23(15-17-24)13-12-22-10-8-21(4-2)9-11-22/h3,5,14-22H,4,6-13H2,1-2H3/b5-3+.
What are the key properties of 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene?
3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene has a molecular weight of 464.62 g/mol, XLogP of 9.58, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-ethylcyclohexyl)ethyl]phenyl]-1,2,8-trifluoro-7-[(E)-pent-3-enyl]naphthalene is sourced from PubChem (CID 139861346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).