3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline

C15H13BrF3NO — CID 134948377

IUPAC3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc([C@H](Nc2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NO/c1-21-13-7-5-10(6-8-13)14(15(17,18)19)20-12-4-2-3-11(16)9-12/h2-9,14,20H,1H3/t14-/m0/s1
InChIKeyJVYZCRXTAPRRFQ-AWEZNQCLSA-N
MW360.17 g/mol
LogP5.17
Rot. Bonds4

About 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline

3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline (PubChem CID 134948377) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline
PubChem CID134948377
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline
SMILESCOc1ccc([C@H](Nc2cccc(Br)c2)C(F)(F)F)cc1
InChIInChI=1S/C15H13BrF3NO/c1-21-13-7-5-10(6-8-13)14(15(17,18)19)20-12-4-2-3-11(16)9-12/h2-9,14,20H,1H3/t14-/m0/s1
InChIKeyJVYZCRXTAPRRFQ-AWEZNQCLSA-N
XLogP5.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline?
The IUPAC name of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline (CID 134948377) is 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline.
What is the SMILES notation for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline?
The canonical SMILES for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline is COc1ccc([C@H](Nc2cccc(Br)c2)C(F)(F)F)cc1.
What is the InChIKey of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline?
The InChIKey is JVYZCRXTAPRRFQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-21-13-7-5-10(6-8-13)14(15(17,18)19)20-12-4-2-3-11(16)9-12/h2-9,14,20H,1H3/t14-/m0/s1.
What are the key properties of 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline?
3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline has a molecular weight of 360.17 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]aniline is sourced from PubChem (CID 134948377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).