N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline

C14H9Cl3F3N — CID 43758457

IUPACN-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl3F3N/c15-10-5-6-11(16)13(17)8(10)7-21-12-4-2-1-3-9(12)14(18,19)20/h1-6,21H,7H2
InChIKeyKOWDDMJWUMZRQP-UHFFFAOYSA-N
MW354.59 g/mol
LogP6.28
Rot. Bonds3

About N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline

N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline (PubChem CID 43758457) has the molecular formula C14H9Cl3F3N and a molecular weight of 354.59 g/mol. Its IUPAC name is N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline
PubChem CID43758457
Molecular FormulaC14H9Cl3F3N
Molecular Weight354.59 g/mol
Exact Mass352.98
IUPAC NameN-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccccc1NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H9Cl3F3N/c15-10-5-6-11(16)13(17)8(10)7-21-12-4-2-1-3-9(12)14(18,19)20/h1-6,21H,7H2
InChIKeyKOWDDMJWUMZRQP-UHFFFAOYSA-N
XLogP6.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.59
LogP ≤ 56.28
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

2-fluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43763353
2-tert-butyl-N-[(2,6-dichlorophenyl)methyl]aniline
CID 43229696
2-chloro-5-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 107630492
1-(2,3,6-trichlorophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82711097
2-chloro-4-methyl-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 43772671
2-chloro-4-iodo-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43433530
1-(2-chlorophenyl)-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 43234562
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
2,6-difluoro-4-[[2-(trifluoromethyl)anilino]methyl]phenol
CID 79881281
2-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-6-(trifluoromethyl)aniline
CID 28950569
4-bromo-2,5-difluoro-N-[(2,3,6-trichlorophenyl)methyl]aniline
CID 107609889
5-chloro-2-fluoro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 43385725

Frequently Asked Questions

What is the IUPAC name of N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline?
The IUPAC name of N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline (CID 43758457) is N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline?
The canonical SMILES for N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline is FC(F)(F)c1ccccc1NCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline?
The InChIKey is KOWDDMJWUMZRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3F3N/c15-10-5-6-11(16)13(17)8(10)7-21-12-4-2-1-3-9(12)14(18,19)20/h1-6,21H,7H2.
What are the key properties of N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline?
N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline has a molecular weight of 354.59 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3,6-trichlorophenyl)methyl]-2-(trifluoromethyl)aniline is sourced from PubChem (CID 43758457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).