4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile

C12H11FN2 — CID 145016645

IUPAC4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile
SMILESC=C/C=C(\C)Nc1cc(F)ccc1C#N
InChIInChI=1S/C12H11FN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h3-7,15H,1H2,2H3/b9-4+
InChIKeyQERMZHCTIGXTTG-RUDMXATFSA-N
MW202.23 g/mol
LogP3.20
Rot. Bonds3

About 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile

4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile (PubChem CID 145016645) has the molecular formula C12H11FN2 and a molecular weight of 202.23 g/mol. Its IUPAC name is 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile
PubChem CID145016645
Molecular FormulaC12H11FN2
Molecular Weight202.23 g/mol
Exact Mass202.09
IUPAC Name4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile
SMILESC=C/C=C(\C)Nc1cc(F)ccc1C#N
InChIInChI=1S/C12H11FN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h3-7,15H,1H2,2H3/b9-4+
InChIKeyQERMZHCTIGXTTG-RUDMXATFSA-N
XLogP3.20
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-fluoro-2-[(2-methylprop-2-enylamino)methyl]benzonitrile
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N-(5-chloro-2-cyanophenyl)-4-fluorobenzamide
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N-(5-chloro-2-cyanophenyl)-2,4,6-trifluorobenzamide
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N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
4-fluoro-2-[4-(trifluoromethyl)anilino]benzonitrile
CID 135372419
4-fluoro-2-methylsulfanylbenzonitrile
CID 16753944
5-fluoro-2-(5-fluoro-2-methylanilino)benzonitrile
CID 63667159
4-fluoro-2-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]benzonitrile
CID 103760926
N-(5-bromo-2-cyanophenyl)-2-(2,4-difluorophenyl)acetamide
CID 104880226

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile?
The IUPAC name of 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile (CID 145016645) is 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile is C=C/C=C(\C)Nc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile?
The InChIKey is QERMZHCTIGXTTG-RUDMXATFSA-N. The full InChI is InChI=1S/C12H11FN2/c1-3-4-9(2)15-12-7-11(13)6-5-10(12)8-14/h3-7,15H,1H2,2H3/b9-4+.
What are the key properties of 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile?
4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile has a molecular weight of 202.23 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[(2E)-penta-2,4-dien-2-yl]amino]benzonitrile is sourced from PubChem (CID 145016645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).