4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline

C15H11ClF4N2 — CID 138652587

IUPAC4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline
SMILESC=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(N)ccc1Cl
InChIInChI=1S/C15H11ClF4N2/c1-8(11-6-9(21)2-4-13(11)16)22-10-3-5-14(17)12(7-10)15(18,19)20/h2-7,22H,1,21H2
InChIKeyXIWDQGWQCFLIOF-UHFFFAOYSA-N
MW330.71 g/mol
LogP5.16
Rot. Bonds3

About 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline

4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline (PubChem CID 138652587) has the molecular formula C15H11ClF4N2 and a molecular weight of 330.71 g/mol. Its IUPAC name is 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline
PubChem CID138652587
Molecular FormulaC15H11ClF4N2
Molecular Weight330.71 g/mol
Exact Mass330.05
IUPAC Name4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline
SMILESC=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(N)ccc1Cl
InChIInChI=1S/C15H11ClF4N2/c1-8(11-6-9(21)2-4-13(11)16)22-10-3-5-14(17)12(7-10)15(18,19)20/h2-7,22H,1,21H2
InChIKeyXIWDQGWQCFLIOF-UHFFFAOYSA-N
XLogP5.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.71
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 81312479
N-(4-amino-2-fluorophenyl)-2-chloro-5-[[(3R)-2,2-dichloro-3-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarbonyl]amino]benzamide
CID 139571364
4-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 62159635
1-(4-amino-2-chlorophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 127573768
[4-fluoro-3-(trifluoromethyl)phenyl]carbamodithioic acid
CID 88803293
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluorobenzamide
CID 110452028
1,3-bis[4-chloro-3-(trifluoromethyl)phenyl]thiourea
CID 4763346
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
(2S)-2-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]butanamide
CID 79022999

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline?
The IUPAC name of 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline (CID 138652587) is 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline.
What is the SMILES notation for 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline?
The canonical SMILES for 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline is C=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline?
The InChIKey is XIWDQGWQCFLIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF4N2/c1-8(11-6-9(21)2-4-13(11)16)22-10-3-5-14(17)12(7-10)15(18,19)20/h2-7,22H,1,21H2.
What are the key properties of 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline?
4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline has a molecular weight of 330.71 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[1-[4-fluoro-3-(trifluoromethyl)anilino]ethenyl]aniline is sourced from PubChem (CID 138652587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).