2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline

C14H10Br2F3NO — CID 107342183

IUPAC2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccccc2Br)cc1Br
InChIInChI=1S/C14H10Br2F3NO/c15-10-3-1-2-4-12(10)20-8-9-5-6-13(11(16)7-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyKCOIIZSSGQVERG-UHFFFAOYSA-N
MW425.04 g/mol
LogP5.72
Rot. Bonds4

About 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline

2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 107342183) has the molecular formula C14H10Br2F3NO and a molecular weight of 425.04 g/mol. Its IUPAC name is 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound Name2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID107342183
Molecular FormulaC14H10Br2F3NO
Molecular Weight425.04 g/mol
Exact Mass422.91
IUPAC Name2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccccc2Br)cc1Br
InChIInChI=1S/C14H10Br2F3NO/c15-10-3-1-2-4-12(10)20-8-9-5-6-13(11(16)7-9)21-14(17,18)19/h1-7,20H,8H2
InChIKeyKCOIIZSSGQVERG-UHFFFAOYSA-N
XLogP5.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.04
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]aniline
CID 29031697
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-phenylcyclopropan-1-amine
CID 123294871
N-[(2-bromophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 29294059
N-[(3,4-dichlorophenyl)methyl]-2-(trifluoromethoxy)aniline
CID 28513031
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline (CID 107342183) is 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline is FC(F)(F)Oc1ccc(CNc2ccccc2Br)cc1Br.
What is the InChIKey of 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is KCOIIZSSGQVERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2F3NO/c15-10-3-1-2-4-12(10)20-8-9-5-6-13(11(16)7-9)21-14(17,18)19/h1-7,20H,8H2.
What are the key properties of 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 425.04 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 107342183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).