(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile

C12H13FN2 — CID 143963134

IUPAC(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)C1CC=CC=C1F
InChIInChI=1S/C12H13FN2/c13-12-6-2-1-5-11(12)10(7-9-15)4-3-8-14/h1-2,4,6-7,9,11H,3,5,15H2/b9-7-,10-4+
InChIKeyMFDZGYRPKJJVSD-CLOKBACDSA-N
MW204.25 g/mol
LogP2.73
Rot. Bonds3

About (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile

(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile (PubChem CID 143963134) has the molecular formula C12H13FN2 and a molecular weight of 204.25 g/mol. Its IUPAC name is (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile
PubChem CID143963134
Molecular FormulaC12H13FN2
Molecular Weight204.25 g/mol
Exact Mass204.11
IUPAC Name(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile
SMILESN#CC/C=C(\C=C/N)C1CC=CC=C1F
InChIInChI=1S/C12H13FN2/c13-12-6-2-1-5-11(12)10(7-9-15)4-3-8-14/h1-2,4,6-7,9,11H,3,5,15H2/b9-7-,10-4+
InChIKeyMFDZGYRPKJJVSD-CLOKBACDSA-N
XLogP2.73
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 52.73
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

(3E,5Z)-6-amino-4-[2-(trifluoromethyl)anilino]hexa-3,5-dienenitrile
CID 143963175
2-fluorocyclohexa-2,4-diene-1-carbaldehyde
CID 143944641
(3E,5Z)-6-amino-4-[4-chloro-2-(trifluoromethyl)phenyl]hexa-3,5-dienenitrile
CID 143963146
(E)-4-(4-fluorophenyl)-4-iodobut-3-enenitrile
CID 138984639
(Z)-4-aminopent-3-enenitrile
CID 55289579
cyclohexa-2,4-diene-1,2-dicarbohydrazide
CID 141146166
2-hydroxycyclohexa-2,4-diene-1-carboxylic acid
CID 67780854
(6R)-1-methyl-6-propylcyclohexa-1,3-diene
CID 163989420
3-[3-fluoro-4-(6-methylcyclohexa-1,3-dien-1-yl)phenyl]butanenitrile
CID 142073780
2-(6-hydroxycyclohexa-1,3-dien-1-yl)cyclohexa-2,4-dien-1-ol
CID 123397571
(5S,6S)-4-fluoro-5,6-dihydroxycyclohexa-1,3-diene-1-carbonitrile
CID 102381645
2-(3,4,4a,5-tetrahydro-2H-quinolin-1-ylmethylidene)propanedioic acid
CID 67900144

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile (CID 143963134) is (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile is N#CC/C=C(\C=C/N)C1CC=CC=C1F.
What is the InChIKey of (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile?
The InChIKey is MFDZGYRPKJJVSD-CLOKBACDSA-N. The full InChI is InChI=1S/C12H13FN2/c13-12-6-2-1-5-11(12)10(7-9-15)4-3-8-14/h1-2,4,6-7,9,11H,3,5,15H2/b9-7-,10-4+.
What are the key properties of (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile?
(3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile has a molecular weight of 204.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-6-amino-4-(2-fluorocyclohexa-2,4-dien-1-yl)hexa-3,5-dienenitrile is sourced from PubChem (CID 143963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).