2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline

C11H9F3N2 — CID 66407239

IUPAC2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2cc[nH]c2)cc1F
InChIInChI=1S/C11H9F3N2/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h1-5,15-16H,6H2
InChIKeyZXSJKCPXBFKQCT-UHFFFAOYSA-N
MW226.20 g/mol
LogP3.04
Rot. Bonds3

About 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline

2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline (PubChem CID 66407239) has the molecular formula C11H9F3N2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline.

Molecular Properties

Compound Name2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline
PubChem CID66407239
Molecular FormulaC11H9F3N2
Molecular Weight226.20 g/mol
Exact Mass226.07
IUPAC Name2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline
SMILESFc1cc(F)c(NCc2cc[nH]c2)cc1F
InChIInChI=1S/C11H9F3N2/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h1-5,15-16H,6H2
InChIKeyZXSJKCPXBFKQCT-UHFFFAOYSA-N
XLogP3.04
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-difluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410010
2-fluoro-4-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66410071
3-chloro-2-fluoro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408927
N-[(4-bromophenyl)methyl]-2,4,5-trifluoroaniline
CID 62815003
2,4,5-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 62815004
N-[(3,4-dichlorophenyl)methyl]-2,4,5-trifluoroaniline
CID 63476489
methyl 4-fluoro-2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410051
2-fluoro-5-(1H-pyrrol-3-ylmethylamino)benzoic acid
CID 66410049
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-methoxy-2-methyl-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66407677
5-chloro-N-(1H-pyrrol-3-ylmethyl)-2-(1,2,4-triazol-1-yl)aniline
CID 66410465
6-fluoro-N-(1H-pyrrol-3-ylmethyl)pyridin-2-amine
CID 116519992

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The IUPAC name of 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline (CID 66407239) is 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline.
What is the SMILES notation for 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The canonical SMILES for 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline is Fc1cc(F)c(NCc2cc[nH]c2)cc1F.
What is the InChIKey of 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
The InChIKey is ZXSJKCPXBFKQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h1-5,15-16H,6H2.
What are the key properties of 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline?
2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline has a molecular weight of 226.20 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-N-(1H-pyrrol-3-ylmethyl)aniline is sourced from PubChem (CID 66407239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).