2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol

C15H13BrF3NO — CID 43680440

IUPAC2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1O
InChIInChI=1S/C15H13BrF3NO/c1-9(11-4-2-3-5-14(11)21)20-10-6-7-13(16)12(8-10)15(17,18)19/h2-9,20-21H,1H3
InChIKeyLXKFCYLZVRBYSI-UHFFFAOYSA-N
MW360.17 g/mol
LogP5.35
Rot. Bonds3

About 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol

2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol (PubChem CID 43680440) has the molecular formula C15H13BrF3NO and a molecular weight of 360.17 g/mol. Its IUPAC name is 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
PubChem CID43680440
Molecular FormulaC15H13BrF3NO
Molecular Weight360.17 g/mol
Exact Mass359.01
IUPAC Name2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
SMILESCC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1O
InChIInChI=1S/C15H13BrF3NO/c1-9(11-4-2-3-5-14(11)21)20-10-6-7-13(16)12(8-10)15(17,18)19/h2-9,20-21H,1H3
InChIKeyLXKFCYLZVRBYSI-UHFFFAOYSA-N
XLogP5.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.17
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bromophenyl)ethyl]-4-fluoro-3-(trifluoromethyl)aniline
CID 63455430
4-bromo-3-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 65437825
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-(trifluoromethyl)aniline
CID 43680401
3-bromo-4-fluoro-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 104776143
2-[4-bromo-3-(trifluoromethyl)anilino]propanamide
CID 60672750
4-bromo-N-(1-thiophen-3-ylethyl)-3-(trifluoromethyl)aniline
CID 63426220
2-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597669
2-[1-(2-bromo-5-fluoroanilino)ethyl]phenol
CID 107633370
[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
CID 178016795
4-bromo-N-heptan-4-yl-3-(trifluoromethyl)aniline
CID 43680414
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]propanoate
CID 64853962
methyl 3-[4-bromo-3-(trifluoromethyl)anilino]butanoate
CID 64853587

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol?
The IUPAC name of 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol (CID 43680440) is 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol.
What is the SMILES notation for 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol?
The canonical SMILES for 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol is CC(Nc1ccc(Br)c(C(F)(F)F)c1)c1ccccc1O.
What is the InChIKey of 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol?
The InChIKey is LXKFCYLZVRBYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO/c1-9(11-4-2-3-5-14(11)21)20-10-6-7-13(16)12(8-10)15(17,18)19/h2-9,20-21H,1H3.
What are the key properties of 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol?
2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol has a molecular weight of 360.17 g/mol, XLogP of 5.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol is sourced from PubChem (CID 43680440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).