3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline

C11H14FN3 — CID 176940731

IUPAC3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline
SMILESC/N=C/C(F)=C(\N)c1cc(N)ccc1C
InChIInChI=1S/C11H14FN3/c1-7-3-4-8(13)5-9(7)11(14)10(12)6-15-2/h3-6H,13-14H2,1-2H3/b11-10+,15-6+
InChIKeyXKXDZHDAKWJADK-IARSDLFLSA-N
MW207.25 g/mol
LogP1.87
Rot. Bonds2

About 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline

3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline (PubChem CID 176940731) has the molecular formula C11H14FN3 and a molecular weight of 207.25 g/mol. Its IUPAC name is 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline
PubChem CID176940731
Molecular FormulaC11H14FN3
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Name3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline
SMILESC/N=C/C(F)=C(\N)c1cc(N)ccc1C
InChIInChI=1S/C11H14FN3/c1-7-3-4-8(13)5-9(7)11(14)10(12)6-15-2/h3-6H,13-14H2,1-2H3/b11-10+,15-6+
InChIKeyXKXDZHDAKWJADK-IARSDLFLSA-N
XLogP1.87
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-1-amino-3-methyliminoprop-1-enyl]-4-methylaniline
CID 176940640
3-(1-aminoethenyl)-4-methylaniline
CID 134441825
4-methyl-3-(methyliminomethyl)aniline
CID 143899892
5-amino-N-carbamoyl-2-methylbenzamide
CID 130015000
1-(5-amino-2-methylphenyl)-2-chloroethanone
CID 88924641
3-[(Z)-1-amino-3-(cyclopropylmethylimino)prop-1-enyl]-4-methylaniline
CID 176940536
2-(5-amino-2-methylphenyl)-1-methylideneguanidine
CID 126562195
4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine
CID 89260655
5-amino-N-(3-amino-3-oxopropyl)-2-methylbenzamide
CID 91141603
5-amino-2-methyl-N,N-bis(prop-2-enyl)benzamide
CID 61291356
(5-amino-2-methylphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63216056
5-amino-N-(4-carbamoylcyclohexyl)-2-methylbenzamide
CID 61291951

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline?
The IUPAC name of 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline (CID 176940731) is 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline.
What is the SMILES notation for 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline?
The canonical SMILES for 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline is C/N=C/C(F)=C(\N)c1cc(N)ccc1C.
What is the InChIKey of 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline?
The InChIKey is XKXDZHDAKWJADK-IARSDLFLSA-N. The full InChI is InChI=1S/C11H14FN3/c1-7-3-4-8(13)5-9(7)11(14)10(12)6-15-2/h3-6H,13-14H2,1-2H3/b11-10+,15-6+.
What are the key properties of 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline?
3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline has a molecular weight of 207.25 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-1-amino-2-fluoro-3-methyliminoprop-1-enyl]-4-methylaniline is sourced from PubChem (CID 176940731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).