3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline

C16H11F3N2 — CID 63868241

IUPAC3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
SMILESFc1cc(NCc2ccnc3ccccc23)cc(F)c1F
InChIInChI=1S/C16H11F3N2/c17-13-7-11(8-14(18)16(13)19)21-9-10-5-6-20-15-4-2-1-3-12(10)15/h1-8,21H,9H2
InChIKeyYTOXVDAPZKZXBQ-UHFFFAOYSA-N
MW288.27 g/mol
LogP4.26
Rot. Bonds3

About 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline

3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline (PubChem CID 63868241) has the molecular formula C16H11F3N2 and a molecular weight of 288.27 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
PubChem CID63868241
Molecular FormulaC16H11F3N2
Molecular Weight288.27 g/mol
Exact Mass288.09
IUPAC Name3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
SMILESFc1cc(NCc2ccnc3ccccc23)cc(F)c1F
InChIInChI=1S/C16H11F3N2/c17-13-7-11(8-14(18)16(13)19)21-9-10-5-6-20-15-4-2-1-3-12(10)15/h1-8,21H,9H2
InChIKeyYTOXVDAPZKZXBQ-UHFFFAOYSA-N
XLogP4.26
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3,4,5-trifluoro-N-(quinolin-4-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

N-(quinolin-4-ylmethyl)aniline
CID 57199115
2,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline
CID 63868097
3-(chloromethyl)-N-(quinolin-4-ylmethyl)aniline
CID 79240217
3-bromo-N-(quinolin-4-ylmethyl)aniline
CID 55252220
2,6-dichloro-4-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 83078319
2-bromo-4,6-difluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867024
2-chloro-4,6-difluoro-N-(quinolin-4-ylmethyl)aniline
CID 83072892
3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
CID 62810285
2-bromo-6-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 107598558
3-chloro-2-fluoro-N-(quinolin-4-ylmethyl)aniline
CID 63867022
4-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 63850882
3-ethynyl-N-(quinolin-4-ylmethyl)aniline
CID 63868765

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline?
The IUPAC name of 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline (CID 63868241) is 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline.
What is the SMILES notation for 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline?
The canonical SMILES for 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline is Fc1cc(NCc2ccnc3ccccc23)cc(F)c1F.
What is the InChIKey of 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline?
The InChIKey is YTOXVDAPZKZXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2/c17-13-7-11(8-14(18)16(13)19)21-9-10-5-6-20-15-4-2-1-3-12(10)15/h1-8,21H,9H2.
What are the key properties of 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline?
3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline has a molecular weight of 288.27 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(quinolin-4-ylmethyl)aniline is sourced from PubChem (CID 63868241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).