N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline

C16H12F3N3 — CID 136704769

IUPACN-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NN=Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)12-4-3-5-13(8-12)22-21-10-11-9-20-15-7-2-1-6-14(11)15/h1-10,20,22H
InChIKeyZQDJXZSBXZQAIX-UHFFFAOYSA-N
MW303.29 g/mol
LogP4.63
Rot. Bonds3

About N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline

N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline (PubChem CID 136704769) has the molecular formula C16H12F3N3 and a molecular weight of 303.29 g/mol. Its IUPAC name is N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline
PubChem CID136704769
Molecular FormulaC16H12F3N3
Molecular Weight303.29 g/mol
Exact Mass303.10
IUPAC NameN-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cccc(NN=Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C16H12F3N3/c17-16(18,19)12-4-3-5-13(8-12)22-21-10-11-9-20-15-7-2-1-6-14(11)15/h1-10,20,22H
InChIKeyZQDJXZSBXZQAIX-UHFFFAOYSA-N
XLogP4.63
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]benzoate
CID 135795392
2-N-(1H-indol-3-ylmethylideneamino)-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 3092789
2-N-[(Z)-1H-indol-3-ylmethylideneamino]-4-N,6-N-diphenyl-1,3,5-triazine-2,4,6-triamine
CID 136717071
3,5,6-trichloro-N-[(E)-1H-indol-3-ylmethylideneamino]pyridin-2-amine
CID 135683472
2-N-(1H-indol-3-ylmethylideneamino)-6-N-methyl-4-N-phenyl-1,3,5-triazine-2,4,6-triamine
CID 171147964
N-[(3-methylphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841664
N-[(2-chloro-3,4-dimethoxyphenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841727
N-(naphthalen-1-ylmethylideneamino)-4-(trifluoromethyl)aniline
CID 110842073
N-[(2-chloro-6-fluorophenyl)methylideneamino]-3-(trifluoromethyl)aniline
CID 110841674
N-(1H-indol-3-ylmethylideneamino)-N'-[(E)-1H-indol-3-ylmethylideneamino]oxamide
CID 135810504
3-[(1H-indol-3-ylmethylideneamino)carbamothioylamino]benzoic acid
CID 3250779
2-nitro-6-[[[3-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenol
CID 5122448

Frequently Asked Questions

What is the IUPAC name of N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline?
The IUPAC name of N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline (CID 136704769) is N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline is FC(F)(F)c1cccc(NN=Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline?
The InChIKey is ZQDJXZSBXZQAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3/c17-16(18,19)12-4-3-5-13(8-12)22-21-10-11-9-20-15-7-2-1-6-14(11)15/h1-10,20,22H.
What are the key properties of N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline?
N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline has a molecular weight of 303.29 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-indol-3-ylmethylideneamino)-3-(trifluoromethyl)aniline is sourced from PubChem (CID 136704769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).