2-bromo-N-(2,2,2-trifluoroethyl)aniline

C8H7BrF3N — CID 28581030

IUPAC2-bromo-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1ccccc1Br
InChIInChI=1S/C8H7BrF3N/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyPBKDTGOTUBVJFR-UHFFFAOYSA-N
MW254.05 g/mol
LogP3.42
Rot. Bonds2

About 2-bromo-N-(2,2,2-trifluoroethyl)aniline

2-bromo-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 28581030) has the molecular formula C8H7BrF3N and a molecular weight of 254.05 g/mol. Its IUPAC name is 2-bromo-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-(2,2,2-trifluoroethyl)aniline
PubChem CID28581030
Molecular FormulaC8H7BrF3N
Molecular Weight254.05 g/mol
Exact Mass252.97
IUPAC Name2-bromo-N-(2,2,2-trifluoroethyl)aniline
SMILESFC(F)(F)CNc1ccccc1Br
InChIInChI=1S/C8H7BrF3N/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4,13H,5H2
InChIKeyPBKDTGOTUBVJFR-UHFFFAOYSA-N
XLogP3.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.05
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-Bromo-N,N-dimethylaniline
CID 136527
2-Bromo-N-methylaniline
CID 334086
Benzenamine, 4-bromo-N-methyl-
CID 2757052
2,4-Dibromo-N-methylaniline
CID 11129197
Aniline, N-(2,2,2-trifluoroethyl)-
CID 9596
3-(4-Bromoanilino)propionitrile
CID 1809627
4-bromo-2-fluoro-N-methylaniline
CID 21161229
2-Bromoformanilide
CID 817914
2-Bromo-N-phenylaniline
CID 6425787
3-Bromo-N-methylaniline
CID 7018299
{2-[(3-Bromophenyl)amino]ethyl}dimethylamine
CID 28581237
N-(4-bromophenyl)-N',N'-diethylpropane-1,3-diamine
CID 44399278

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 2-bromo-N-(2,2,2-trifluoroethyl)aniline (CID 28581030) is 2-bromo-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 2-bromo-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 2-bromo-N-(2,2,2-trifluoroethyl)aniline is FC(F)(F)CNc1ccccc1Br.
What is the InChIKey of 2-bromo-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is PBKDTGOTUBVJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3N/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4,13H,5H2.
What are the key properties of 2-bromo-N-(2,2,2-trifluoroethyl)aniline?
2-bromo-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 254.05 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 28581030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).