N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline

C14H10F5N — CID 115526484

IUPACN-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2cccc(C(F)F)c2)cc1F
InChIInChI=1S/C14H10F5N/c15-10-5-12(17)13(6-11(10)16)20-7-8-2-1-3-9(4-8)14(18)19/h1-6,14,20H,7H2
InChIKeyYWNCEEFZDKMHFG-UHFFFAOYSA-N
MW287.23 g/mol
LogP4.65
Rot. Bonds4

About N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline

N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline (PubChem CID 115526484) has the molecular formula C14H10F5N and a molecular weight of 287.23 g/mol. Its IUPAC name is N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
PubChem CID115526484
Molecular FormulaC14H10F5N
Molecular Weight287.23 g/mol
Exact Mass287.07
IUPAC NameN-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2cccc(C(F)F)c2)cc1F
InChIInChI=1S/C14H10F5N/c15-10-5-12(17)13(6-11(10)16)20-7-8-2-1-3-9(4-8)14(18)19/h1-6,14,20H,7H2
InChIKeyYWNCEEFZDKMHFG-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 54.65
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

5-bromo-N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoroaniline
CID 115526124
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428
N-[[3-(difluoromethyl)phenyl]methyl]-2-iodoaniline
CID 113328691
N-[[3-(difluoromethyl)phenyl]methyl]-2,3-dimethylaniline
CID 115525992
N-[[3-(difluoromethyl)phenyl]methyl]-2-ethylaniline
CID 115525983
2-(difluoromethoxy)-N-[[3-(difluoromethyl)phenyl]methyl]aniline
CID 115526003
1-N-[[3-(difluoromethyl)phenyl]methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115526242
2-[[3-(difluoromethyl)phenyl]methylamino]benzoic acid
CID 115526100
N-[[3-(difluoromethyl)phenyl]methyl]-2,6-dimethylpyridin-3-amine
CID 115526620
2-chloro-N-[[3-(difluoromethyl)phenyl]methyl]-5-methylaniline
CID 107630813
N-[[3-(difluoromethyl)phenyl]methyl]-5-fluoro-2-nitroaniline
CID 115526697
N-[[3-(difluoromethyl)phenyl]methyl]-6-methylpyridin-3-amine
CID 115526695

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline?
The IUPAC name of N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline (CID 115526484) is N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline.
What is the SMILES notation for N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline?
The canonical SMILES for N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline is Fc1cc(F)c(NCc2cccc(C(F)F)c2)cc1F.
What is the InChIKey of N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline?
The InChIKey is YWNCEEFZDKMHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F5N/c15-10-5-12(17)13(6-11(10)16)20-7-8-2-1-3-9(4-8)14(18)19/h1-6,14,20H,7H2.
What are the key properties of N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline?
N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline has a molecular weight of 287.23 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethyl)phenyl]methyl]-2,4,5-trifluoroaniline is sourced from PubChem (CID 115526484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).