3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline

C14H16FN — CID 166919340

IUPAC3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\CC)c1c(F)cc(N)cc1C=C
InChIInChI=1S/C14H16FN/c1-4-7-10(5-2)14-11(6-3)8-12(16)9-13(14)15/h5-9H,2-4,16H2,1H3/b10-7+
InChIKeySRHQRCRYDVBPCX-JXMROGBWSA-N
MW217.29 g/mol
LogP4.03
Rot. Bonds4

About 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline

3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline (PubChem CID 166919340) has the molecular formula C14H16FN and a molecular weight of 217.29 g/mol. Its IUPAC name is 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline.

Molecular Properties

Compound Name3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline
PubChem CID166919340
Molecular FormulaC14H16FN
Molecular Weight217.29 g/mol
Exact Mass217.13
IUPAC Name3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline
SMILESC=C/C(=C\CC)c1c(F)cc(N)cc1C=C
InChIInChI=1S/C14H16FN/c1-4-7-10(5-2)14-11(6-3)8-12(16)9-13(14)15/h5-9H,2-4,16H2,1H3/b10-7+
InChIKeySRHQRCRYDVBPCX-JXMROGBWSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine
CID 126490090
1-ethenyl-3,5-difluoro-2-(1-fluoroethenyl)benzene
CID 142394213
1-[(3E)-hexa-1,3-dien-3-yl]-3-phenylbenzene
CID 143872310
3,4-bis(ethenyl)aniline;ethane
CID 142131680
(1E)-2-(3-fluoro-4-methylphenyl)-N,N-dimethylbuta-1,3-dien-1-amine
CID 176970067
4-ethenyl-3-N-ethyl-6-methylbenzene-1,3-diamine
CID 164587046
1-(4-amino-2-fluoro-6-methylphenyl)-2-bromoethanone
CID 171018038
(1E)-N,N-dimethyl-2-(3-prop-1-en-2-ylphenyl)buta-1,3-dien-1-amine
CID 145086695
2-[(E)-3-(3,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836389
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
2-methylpentyl 4-amino-2,6-difluorobenzoate
CID 114217298
butane;2-[(E)-3-(2,4-difluorophenyl)prop-2-enimidoyl]-4-ethenyl-3-ethylaniline
CID 142836190

Frequently Asked Questions

What is the IUPAC name of 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline?
The IUPAC name of 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline (CID 166919340) is 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline.
What is the SMILES notation for 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline?
The canonical SMILES for 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline is C=C/C(=C\CC)c1c(F)cc(N)cc1C=C.
What is the InChIKey of 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline?
The InChIKey is SRHQRCRYDVBPCX-JXMROGBWSA-N. The full InChI is InChI=1S/C14H16FN/c1-4-7-10(5-2)14-11(6-3)8-12(16)9-13(14)15/h5-9H,2-4,16H2,1H3/b10-7+.
What are the key properties of 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline?
3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline has a molecular weight of 217.29 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenyl-5-fluoro-4-[(3E)-hexa-1,3-dien-3-yl]aniline is sourced from PubChem (CID 166919340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).