4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile

C18H20F2N2 — CID 166780331

IUPAC4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile
SMILESC=C(/C=C(\C)F)N(C(=C)C(C)(C)CC#N)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2/c1-13(19)12-14(2)22(15(3)18(4,5)10-11-21)17-8-6-16(20)7-9-17/h6-9,12H,2-3,10H2,1,4-5H3/b13-12+
InChIKeyRHJNYBARQROXMK-OUKQBFOZSA-N
MW302.37 g/mol
LogP5.47
Rot. Bonds6

About 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile

4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile (PubChem CID 166780331) has the molecular formula C18H20F2N2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile.

Molecular Properties

Compound Name4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile
PubChem CID166780331
Molecular FormulaC18H20F2N2
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile
SMILESC=C(/C=C(\C)F)N(C(=C)C(C)(C)CC#N)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2/c1-13(19)12-14(2)22(15(3)18(4,5)10-11-21)17-8-6-16(20)7-9-17/h6-9,12H,2-3,10H2,1,4-5H3/b13-12+
InChIKeyRHJNYBARQROXMK-OUKQBFOZSA-N
XLogP5.47
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.37
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-fluorophenyl)-N-(4-methoxy-3,3-dimethylbut-1-en-2-yl)ethanimidamide
CID 155318505
4-(4-fluorophenyl)-3-hydroxy-3-methylbutanenitrile
CID 114835001
2-cyano-N-ethyl-N-(4-fluorophenyl)-2-methylbutanamide
CID 114291393
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334
3,3-bis(4-fluorophenyl)-3-hydroxypropanenitrile
CID 171986042
2-(4-fluorophenyl)-2-hydroxypropanenitrile
CID 57349674
2,2-bis[4-(dimethylamino)phenyl]-2-(4-fluorophenyl)acetonitrile
CID 102013870
N-[(E)-but-2-en-2-yl]-N-tert-butyl-4-fluoroaniline
CID 146522209
(Z)-1-(N-amino-4-fluoroanilino)prop-1-en-2-amine
CID 146755291
3,3,6-trimethyl-4-oxohept-5-enenitrile
CID 130027104
4-(4-fluoro-N-methylanilino)butanenitrile
CID 60965381
2-N-(4-fluorophenyl)-1-N,2-N-dimethylprop-2-ene-1,2-diamine
CID 154666973

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile?
The IUPAC name of 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile (CID 166780331) is 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile.
What is the SMILES notation for 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile?
The canonical SMILES for 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile is C=C(/C=C(\C)F)N(C(=C)C(C)(C)CC#N)c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile?
The InChIKey is RHJNYBARQROXMK-OUKQBFOZSA-N. The full InChI is InChI=1S/C18H20F2N2/c1-13(19)12-14(2)22(15(3)18(4,5)10-11-21)17-8-6-16(20)7-9-17/h6-9,12H,2-3,10H2,1,4-5H3/b13-12+.
What are the key properties of 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile?
4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile has a molecular weight of 302.37 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-N-[(3E)-4-fluoropenta-1,3-dien-2-yl]anilino)-3,3-dimethylpent-4-enenitrile is sourced from PubChem (CID 166780331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).