N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline

C13H8BrClF3N — CID 66161147

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H8BrClF3N/c14-10-2-1-8(15)3-7(10)6-19-12-5-9(16)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeyIJVLRQSYRLPATL-UHFFFAOYSA-N
MW350.57 g/mol
LogP5.13
Rot. Bonds3

About N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline

N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline (PubChem CID 66161147) has the molecular formula C13H8BrClF3N and a molecular weight of 350.57 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
PubChem CID66161147
Molecular FormulaC13H8BrClF3N
Molecular Weight350.57 g/mol
Exact Mass348.95
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
SMILESFc1cc(F)c(F)c(NCc2cc(Cl)ccc2Br)c1
InChIInChI=1S/C13H8BrClF3N/c14-10-2-1-8(15)3-7(10)6-19-12-5-9(16)4-11(17)13(12)18/h1-5,19H,6H2
InChIKeyIJVLRQSYRLPATL-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.57
LogP ≤ 55.13
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-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102853232
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
N-[(3-bromo-4-fluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 62809903
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
N-[(2,4-difluorophenyl)methyl]-2,3,5-trifluoroaniline
CID 55118690
2-bromo-6-[(2,3,5-trifluoroanilino)methyl]phenol
CID 62810492
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639
N-[(2-bromo-5-fluorophenyl)methyl]-2,3,4-trifluoroaniline
CID 28574347
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline (CID 66161147) is N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline is Fc1cc(F)c(F)c(NCc2cc(Cl)ccc2Br)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline?
The InChIKey is IJVLRQSYRLPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClF3N/c14-10-2-1-8(15)3-7(10)6-19-12-5-9(16)4-11(17)13(12)18/h1-5,19H,6H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline?
N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline has a molecular weight of 350.57 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline is sourced from PubChem (CID 66161147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).