N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline

C13H12ClFN2S — CID 7346934

IUPACN-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
SMILESC/C(=N\Nc1ccc(C)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClFN2S/c1-8-3-4-10(7-11(8)15)17-16-9(2)12-5-6-13(14)18-12/h3-7,17H,1-2H3/b16-9+
InChIKeyIITFWSUHJBGNMR-CXUHLZMHSA-N
MW282.77 g/mol
LogP4.69
Rot. Bonds3

About N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline

N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline (PubChem CID 7346934) has the molecular formula C13H12ClFN2S and a molecular weight of 282.77 g/mol. Its IUPAC name is N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline.

Molecular Properties

Compound NameN-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
PubChem CID7346934
Molecular FormulaC13H12ClFN2S
Molecular Weight282.77 g/mol
Exact Mass282.04
IUPAC NameN-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
SMILESC/C(=N\Nc1ccc(C)c(F)c1)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClFN2S/c1-8-3-4-10(7-11(8)15)17-16-9(2)12-5-6-13(14)18-12/h3-7,17H,1-2H3/b16-9+
InChIKeyIITFWSUHJBGNMR-CXUHLZMHSA-N
XLogP4.69
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline
CID 6037771
3-fluoro-4-methyl-N-[(Z)-1-pyridin-4-ylethylideneamino]aniline
CID 6295470
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
5-[(Z)-N-(4-chloroanilino)-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
CID 8825843
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]urea
CID 5354251
1-[(Z)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-(2-methylphenyl)thiourea
CID 7933526
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
N'-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-N-(4-methoxyphenyl)oxamide
CID 19658584
2-chloro-N-(3-fluoro-4-methylphenyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81252267
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-4-hydroxybenzamide
CID 5407788
3-chloro-N-[(Z)-1-(4-fluorophenyl)propylideneamino]-4-methylaniline
CID 7612601

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline?
The IUPAC name of N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline (CID 7346934) is N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline.
What is the SMILES notation for N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline?
The canonical SMILES for N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline is C/C(=N\Nc1ccc(C)c(F)c1)c1ccc(Cl)s1.
What is the InChIKey of N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline?
The InChIKey is IITFWSUHJBGNMR-CXUHLZMHSA-N. The full InChI is InChI=1S/C13H12ClFN2S/c1-8-3-4-10(7-11(8)15)17-16-9(2)12-5-6-13(14)18-12/h3-7,17H,1-2H3/b16-9+.
What are the key properties of N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline?
N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline has a molecular weight of 282.77 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(5-chlorothiophen-2-yl)ethylideneamino]-3-fluoro-4-methylaniline is sourced from PubChem (CID 7346934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).