(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile

C20H24FN — CID 166833469

IUPAC(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile
SMILESC=C(C#N)/C=C(\C)C/C(C)=C(/C)c1ccc(F)cc1C(C)C
InChIInChI=1S/C20H24FN/c1-13(2)20-11-18(21)7-8-19(20)17(6)16(5)10-14(3)9-15(4)12-22/h7-9,11,13H,4,10H2,1-3,5-6H3/b14-9+,17-16-
InChIKeyLVTDOBCXZNDKEC-ZFCMMHTMSA-N
MW297.42 g/mol
LogP6.16
Rot. Bonds5

About (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile

(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile (PubChem CID 166833469) has the molecular formula C20H24FN and a molecular weight of 297.42 g/mol. Its IUPAC name is (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile.

Molecular Properties

Compound Name(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile
PubChem CID166833469
Molecular FormulaC20H24FN
Molecular Weight297.42 g/mol
Exact Mass297.19
IUPAC Name(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile
SMILESC=C(C#N)/C=C(\C)C/C(C)=C(/C)c1ccc(F)cc1C(C)C
InChIInChI=1S/C20H24FN/c1-13(2)20-11-18(21)7-8-19(20)17(6)16(5)10-14(3)9-15(4)12-22/h7-9,11,13H,4,10H2,1-3,5-6H3/b14-9+,17-16-
InChIKeyLVTDOBCXZNDKEC-ZFCMMHTMSA-N
XLogP6.16
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.42
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile with MolForge

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Related Compounds

(1Z)-1-(4-fluoro-2-propan-2-ylphenyl)-3-methylbuta-1,3-dien-1-amine
CID 166833945
4-fluoro-2-propan-2-ylbenzoic acid
CID 22101476
4-fluoro-2,6-di(propan-2-yl)-N-prop-1-en-2-ylaniline
CID 142522948
2-(difluoromethyl)-4-fluoro-1-propan-2-ylbenzene
CID 58278987
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
1-(4-fluoro-2-propan-2-ylphenyl)prop-2-en-1-ol
CID 176716143
4-cyano-2-(4-fluoro-2-propan-2-ylanilino)benzoic acid
CID 155452568
3-(2,4-difluorophenyl)but-3-en-2-ol
CID 23289047
3-chloro-3-(2,4-difluorophenyl)-2-methylprop-2-enenitrile
CID 76922437
4-fluoro-1,2-bis(prop-1-en-2-yl)benzene
CID 139356848
(4-fluoro-2-propan-2-ylphenyl)methanol;(4-methyl-2-propan-2-ylphenyl)methanol
CID 167533116
3-(2-bromo-4-fluorophenyl)-3-chloro-2-methylprop-2-enenitrile
CID 76922594

Frequently Asked Questions

What is the IUPAC name of (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile?
The IUPAC name of (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile (CID 166833469) is (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile.
What is the SMILES notation for (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile?
The canonical SMILES for (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile is C=C(C#N)/C=C(\C)C/C(C)=C(/C)c1ccc(F)cc1C(C)C.
What is the InChIKey of (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile?
The InChIKey is LVTDOBCXZNDKEC-ZFCMMHTMSA-N. The full InChI is InChI=1S/C20H24FN/c1-13(2)20-11-18(21)7-8-19(20)17(6)16(5)10-14(3)9-15(4)12-22/h7-9,11,13H,4,10H2,1-3,5-6H3/b14-9+,17-16-.
What are the key properties of (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile?
(3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile has a molecular weight of 297.42 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,6Z)-7-(4-fluoro-2-propan-2-ylphenyl)-4,6-dimethyl-2-methylideneocta-3,6-dienenitrile is sourced from PubChem (CID 166833469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).