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

C15H10BrF6N — CID 86585780

IUPAC4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10BrF6N/c16-13-5-4-11(7-12(13)15(20,21)22)23-8-9-2-1-3-10(6-9)14(17,18)19/h1-7,23H,8H2
InChIKeyFISMGWMDMFNDIH-UHFFFAOYSA-N
MW398.14 g/mol
LogP6.10
Rot. Bonds3

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

4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 86585780) has the molecular formula C15H10BrF6N and a molecular weight of 398.14 g/mol. Its IUPAC name is 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID86585780
Molecular FormulaC15H10BrF6N
Molecular Weight398.14 g/mol
Exact Mass396.99
IUPAC Name4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline
SMILESFC(F)(F)c1cccc(CNc2ccc(Br)c(C(F)(F)F)c2)c1
InChIInChI=1S/C15H10BrF6N/c16-13-5-4-11(7-12(13)15(20,21)22)23-8-9-2-1-3-10(6-9)14(17,18)19/h1-7,23H,8H2
InChIKeyFISMGWMDMFNDIH-UHFFFAOYSA-N
XLogP6.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.14
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline (CID 86585780) is 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is FC(F)(F)c1cccc(CNc2ccc(Br)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is FISMGWMDMFNDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF6N/c16-13-5-4-11(7-12(13)15(20,21)22)23-8-9-2-1-3-10(6-9)14(17,18)19/h1-7,23H,8H2.
What are the key properties of 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline?
4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 398.14 g/mol, XLogP of 6.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 86585780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).