3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline

C14H11BrF3N — CID 134965732

IUPAC3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
SMILESFC(F)(F)[C@@H](Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrF3N/c15-11-7-4-8-12(9-11)19-13(14(16,17)18)10-5-2-1-3-6-10/h1-9,13,19H/t13-/m0/s1
InChIKeyCJDLYHDUEQVVLE-ZDUSSCGKSA-N
MW330.15 g/mol
LogP5.16
Rot. Bonds3

About 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline

3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline (PubChem CID 134965732) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
PubChem CID134965732
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC Name3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
SMILESFC(F)(F)[C@@H](Nc1cccc(Br)c1)c1ccccc1
InChIInChI=1S/C14H11BrF3N/c15-11-7-4-8-12(9-11)19-13(14(16,17)18)10-5-2-1-3-6-10/h1-9,13,19H/t13-/m0/s1
InChIKeyCJDLYHDUEQVVLE-ZDUSSCGKSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.15
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 1133337
4-(4-bromophenyl)-N-methylaniline
CID 15622586
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CID 478548

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The IUPAC name of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline (CID 134965732) is 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline.
What is the SMILES notation for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The canonical SMILES for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline is FC(F)(F)[C@@H](Nc1cccc(Br)c1)c1ccccc1.
What is the InChIKey of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The InChIKey is CJDLYHDUEQVVLE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrF3N/c15-11-7-4-8-12(9-11)19-13(14(16,17)18)10-5-2-1-3-6-10/h1-9,13,19H/t13-/m0/s1.
What are the key properties of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline has a molecular weight of 330.15 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline is sourced from PubChem (CID 134965732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).