4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine

C12H15FN2 — CID 126490090

IUPAC4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine
SMILESC=C/C(=C\CC)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2/c1-3-5-9(4-2)15-10-6-7-11(13)12(14)8-10/h4-8,15H,2-3,14H2,1H3/b9-5+
InChIKeyUCXYJSQYMRYUBX-WEVVVXLNSA-N
MW206.26 g/mol
LogP3.30
Rot. Bonds4

About 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine

4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine (PubChem CID 126490090) has the molecular formula C12H15FN2 and a molecular weight of 206.26 g/mol. Its IUPAC name is 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine
PubChem CID126490090
Molecular FormulaC12H15FN2
Molecular Weight206.26 g/mol
Exact Mass206.12
IUPAC Name4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine
SMILESC=C/C(=C\CC)Nc1ccc(F)c(N)c1
InChIInChI=1S/C12H15FN2/c1-3-5-9(4-2)15-10-6-7-11(13)12(14)8-10/h4-8,15H,2-3,14H2,1H3/b9-5+
InChIKeyUCXYJSQYMRYUBX-WEVVVXLNSA-N
XLogP3.30
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(3-amino-4-fluorophenyl)carbamate
CID 22005857
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CID 61303441
(3-amino-4-fluorophenyl)urea
CID 16776521
N-(3-amino-4-fluorophenyl)but-2-enamide
CID 76991046
butyl N-(3-amino-4-fluorophenyl)carbamate
CID 150760184
N-(3-amino-4-fluorophenyl)-4-propan-2-ylsulfonylbutanamide
CID 60885575
N-(3-amino-4-fluorophenyl)-3-(dipropylamino)propanamide
CID 16779657
1-N-butan-2-yl-4-fluorobenzene-1,3-diamine
CID 79678033
N-(3-amino-4-fluorophenyl)-2-(dibutylamino)acetamide
CID 28982408
N-(3-amino-4-fluorophenyl)-2-butan-2-ylsulfanylpropanamide
CID 43188452
N-(3-amino-4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995368

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine?
The IUPAC name of 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine (CID 126490090) is 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine?
The canonical SMILES for 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine is C=C/C(=C\CC)Nc1ccc(F)c(N)c1.
What is the InChIKey of 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine?
The InChIKey is UCXYJSQYMRYUBX-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15FN2/c1-3-5-9(4-2)15-10-6-7-11(13)12(14)8-10/h4-8,15H,2-3,14H2,1H3/b9-5+.
What are the key properties of 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine?
4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine has a molecular weight of 206.26 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-N-[(3E)-hexa-1,3-dien-3-yl]benzene-1,3-diamine is sourced from PubChem (CID 126490090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).