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

C14H11BrF3N — CID 154712734

IUPAC4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
SMILESFC(F)(F)[C@@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrF3N/c15-11-6-8-12(9-7-11)19-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13,19H/t13-/m0/s1
InChIKeyZDUGUQHWGGIFEE-ZDUSSCGKSA-N
MW330.15 g/mol
LogP5.16
Rot. Bonds3

About 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline

4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline (PubChem CID 154712734) has the molecular formula C14H11BrF3N and a molecular weight of 330.15 g/mol. Its IUPAC name is 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline.

Molecular Properties

Compound Name4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
PubChem CID154712734
Molecular FormulaC14H11BrF3N
Molecular Weight330.15 g/mol
Exact Mass329.00
IUPAC Name4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline
SMILESFC(F)(F)[C@@H](Nc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C14H11BrF3N/c15-11-6-8-12(9-7-11)19-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13,19H/t13-/m0/s1
InChIKeyZDUGUQHWGGIFEE-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 52934003
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CID 913402
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CID 961575
6-Bromo-1,2,3,4-tetrahydroquinoline
CID 4715029
N-(4-bromo-2-fluorophenyl)-N'-(2-phenylethyl)thiourea
CID 1250831
N-Benzyl-3-bromoaniline
CID 9965096
N-((2-fluorophenyl)methyl)aniline
CID 4711891
4-bromo-N-(4-methylbenzyl)aniline
CID 292569
1-(4-Bromophenyl)-3-(2-phenylethyl)thiourea
CID 805738
4-Bromo-N,2-diethylaniline
CID 23053415
6-Bromo-2-methyl-1,2,3,4-tetrahydroquinoline
CID 264808
4-bromo-N,2-dimethylaniline
CID 22042599

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The IUPAC name of 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline (CID 154712734) is 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline.
What is the SMILES notation for 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The canonical SMILES for 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline is FC(F)(F)[C@@H](Nc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
The InChIKey is ZDUGUQHWGGIFEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H11BrF3N/c15-11-6-8-12(9-7-11)19-13(14(16,17)18)10-4-2-1-3-5-10/h1-9,13,19H/t13-/m0/s1.
What are the key properties of 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline?
4-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 4-bromo-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]aniline is sourced from PubChem (CID 154712734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).