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

C14H11BrF3NO — CID 107342163

IUPACN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccccc2)cc1Br
InChIInChI=1S/C14H11BrF3NO/c15-12-8-10(6-7-13(12)20-14(16,17)18)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyPFLDVACHUAURRT-UHFFFAOYSA-N
MW346.15 g/mol
LogP4.96
Rot. Bonds4

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

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline (PubChem CID 107342163) has the molecular formula C14H11BrF3NO and a molecular weight of 346.15 g/mol. Its IUPAC name is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline.

Molecular Properties

Compound NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
PubChem CID107342163
Molecular FormulaC14H11BrF3NO
Molecular Weight346.15 g/mol
Exact Mass345.00
IUPAC NameN-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
SMILESFC(F)(F)Oc1ccc(CNc2ccccc2)cc1Br
InChIInChI=1S/C14H11BrF3NO/c15-12-8-10(6-7-13(12)20-14(16,17)18)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2
InChIKeyPFLDVACHUAURRT-UHFFFAOYSA-N
XLogP4.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-fluoroaniline
CID 107342181
2-bromo-N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342183
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-phenylcyclopropan-1-amine
CID 123294871
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-(trifluoromethoxy)phenyl]methyl]aniline
CID 83335491
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
3-bromo-N-[(3-methyl-1-benzofuran-6-yl)methyl]-4-(trifluoromethoxy)aniline
CID 154225346
3-bromo-N-(pyridin-3-ylmethyl)-4-(trifluoromethoxy)aniline
CID 107335847
N-[(3-bromo-4-fluorophenyl)methyl]-4-(trifluoromethoxy)aniline
CID 28557600
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107335863
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]cyclobutanamine
CID 107342333

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The IUPAC name of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline (CID 107342163) is N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline.
What is the SMILES notation for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The canonical SMILES for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline is FC(F)(F)Oc1ccc(CNc2ccccc2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
The InChIKey is PFLDVACHUAURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF3NO/c15-12-8-10(6-7-13(12)20-14(16,17)18)9-19-11-4-2-1-3-5-11/h1-8,19H,9H2.
What are the key properties of N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline?
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline has a molecular weight of 346.15 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline is sourced from PubChem (CID 107342163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).