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

C14H10BrF4NO — CID 103193003

IUPAC4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFc1ccc(CNc2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF4NO/c15-10-3-6-12(13(7-10)21-14(17,18)19)20-8-9-1-4-11(16)5-2-9/h1-7,20H,8H2
InChIKeyKMXDBIYNPCDZDN-UHFFFAOYSA-N
MW364.14 g/mol
LogP5.10
Rot. Bonds4

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

4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline (PubChem CID 103193003) has the molecular formula C14H10BrF4NO and a molecular weight of 364.14 g/mol. Its IUPAC name is 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
PubChem CID103193003
Molecular FormulaC14H10BrF4NO
Molecular Weight364.14 g/mol
Exact Mass362.99
IUPAC Name4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline
SMILESFc1ccc(CNc2ccc(Br)cc2OC(F)(F)F)cc1
InChIInChI=1S/C14H10BrF4NO/c15-10-3-6-12(13(7-10)21-14(17,18)19)20-8-9-1-4-11(16)5-2-9/h1-7,20H,8H2
InChIKeyKMXDBIYNPCDZDN-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.14
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-4-bromo-2-(trifluoromethoxy)aniline
CID 103192753
4-bromo-N-(pyridin-3-ylmethyl)-2-(trifluoromethoxy)aniline
CID 103192963
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
4-bromo-N-prop-2-ynyl-2-(trifluoromethoxy)aniline
CID 103192759
4-bromo-N-(3,3-dimethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192792
4-bromo-N-[(6-bromo-2-pyridinyl)methyl]-2-(trifluoromethoxy)aniline
CID 103192772
4-bromo-N-(2-ethylbutyl)-2-(trifluoromethoxy)aniline
CID 103192902
4-bromo-N-(cyclopentylmethyl)-2-(trifluoromethoxy)aniline
CID 103192838
4-bromo-N-(3-methoxy-3-methylbutyl)-2-(trifluoromethoxy)aniline
CID 103193196
4-bromo-N-(3-methylbut-2-enyl)-2-(trifluoromethoxy)aniline
CID 107900413
4-bromo-N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103193205
4-bromo-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103242797

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline?
The IUPAC name of 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline (CID 103193003) is 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline is Fc1ccc(CNc2ccc(Br)cc2OC(F)(F)F)cc1.
What is the InChIKey of 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline?
The InChIKey is KMXDBIYNPCDZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrF4NO/c15-10-3-6-12(13(7-10)21-14(17,18)19)20-8-9-1-4-11(16)5-2-9/h1-7,20H,8H2.
What are the key properties of 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline?
4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline has a molecular weight of 364.14 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-fluorophenyl)methyl]-2-(trifluoromethoxy)aniline is sourced from PubChem (CID 103193003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).