2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline

C14H11F4N — CID 63645876

IUPAC2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2cc(F)cc(F)c2F)cc1F
InChIInChI=1S/C14H11F4N/c1-8-2-3-9(4-11(8)16)7-19-13-6-10(15)5-12(17)14(13)18/h2-6,19H,7H2,1H3
InChIKeyMCEFJUBJJSGQPS-UHFFFAOYSA-N
MW269.24 g/mol
LogP4.16
Rot. Bonds3

About 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline

2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline (PubChem CID 63645876) has the molecular formula C14H11F4N and a molecular weight of 269.24 g/mol. Its IUPAC name is 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
PubChem CID63645876
Molecular FormulaC14H11F4N
Molecular Weight269.24 g/mol
Exact Mass269.08
IUPAC Name2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
SMILESCc1ccc(CNc2cc(F)cc(F)c2F)cc1F
InChIInChI=1S/C14H11F4N/c1-8-2-3-9(4-11(8)16)7-19-13-6-10(15)5-12(17)14(13)18/h2-6,19H,7H2,1H3
InChIKeyMCEFJUBJJSGQPS-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.24
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55245178
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
N-[(3,4-dichlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55193721
4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645330
2,6-dichloro-4-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 83076631
4-chloro-2-fluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63645041
N-[(4-ethoxyphenyl)methyl]-2,3,5-trifluoroaniline
CID 62810857
2-methoxy-5-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810508
2,3,5-trifluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 55119114
2-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 55244992
2,6-difluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline
CID 63644666
1-N-[(3-fluoro-4-methylphenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 55226677

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline?
The IUPAC name of 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline (CID 63645876) is 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline?
The canonical SMILES for 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline is Cc1ccc(CNc2cc(F)cc(F)c2F)cc1F.
What is the InChIKey of 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline?
The InChIKey is MCEFJUBJJSGQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F4N/c1-8-2-3-9(4-11(8)16)7-19-13-6-10(15)5-12(17)14(13)18/h2-6,19H,7H2,1H3.
What are the key properties of 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline?
2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline has a molecular weight of 269.24 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-N-[(3-fluoro-4-methylphenyl)methyl]aniline is sourced from PubChem (CID 63645876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).