(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile

C17H27FN2 — CID 146187719

IUPAC(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile
SMILESC/C(C#N)=C\C/C(C)=N/CCCC1CCC(C)(F)CC1
InChIInChI=1S/C17H27FN2/c1-14(13-19)6-7-15(2)20-12-4-5-16-8-10-17(3,18)11-9-16/h6,16H,4-5,7-12H2,1-3H3/b14-6+,20-15+
InChIKeyLKCIEPZDBIPCKQ-HLVUMGBNSA-N
MW278.41 g/mol
LogP5.01
Rot. Bonds6

About (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile

(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile (PubChem CID 146187719) has the molecular formula C17H27FN2 and a molecular weight of 278.41 g/mol. Its IUPAC name is (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile.

Molecular Properties

Compound Name(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile
PubChem CID146187719
Molecular FormulaC17H27FN2
Molecular Weight278.41 g/mol
Exact Mass278.22
IUPAC Name(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile
SMILESC/C(C#N)=C\C/C(C)=N/CCCC1CCC(C)(F)CC1
InChIInChI=1S/C17H27FN2/c1-14(13-19)6-7-15(2)20-12-4-5-16-8-10-17(3,18)11-9-16/h6,16H,4-5,7-12H2,1-3H3/b14-6+,20-15+
InChIKeyLKCIEPZDBIPCKQ-HLVUMGBNSA-N
XLogP5.01
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.41
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile?
The IUPAC name of (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile (CID 146187719) is (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile.
What is the SMILES notation for (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile?
The canonical SMILES for (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile is C/C(C#N)=C\C/C(C)=N/CCCC1CCC(C)(F)CC1.
What is the InChIKey of (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile?
The InChIKey is LKCIEPZDBIPCKQ-HLVUMGBNSA-N. The full InChI is InChI=1S/C17H27FN2/c1-14(13-19)6-7-15(2)20-12-4-5-16-8-10-17(3,18)11-9-16/h6,16H,4-5,7-12H2,1-3H3/b14-6+,20-15+.
What are the key properties of (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile?
(E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile has a molecular weight of 278.41 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[3-(4-fluoro-4-methylcyclohexyl)propylimino]-2-methylhex-2-enenitrile is sourced from PubChem (CID 146187719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).