2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

C14H13BrF3NOS — CID 60969473

IUPAC2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNCc1cc(Br)cs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF3NOS/c15-11-5-12(21-8-11)6-19-7-13(20)9-2-1-3-10(4-9)14(16,17)18/h1-5,8,13,19-20H,6-7H2
InChIKeyQZJKWBPGKZFVLK-UHFFFAOYSA-N
MW380.23 g/mol
LogP4.35
Rot. Bonds5

About 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 60969473) has the molecular formula C14H13BrF3NOS and a molecular weight of 380.23 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID60969473
Molecular FormulaC14H13BrF3NOS
Molecular Weight380.23 g/mol
Exact Mass378.99
IUPAC Name2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESOC(CNCc1cc(Br)cs1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H13BrF3NOS/c15-11-5-12(21-8-11)6-19-7-13(20)9-2-1-3-10(4-9)14(16,17)18/h1-5,8,13,19-20H,6-7H2
InChIKeyQZJKWBPGKZFVLK-UHFFFAOYSA-N
XLogP4.35
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-[3-(trifluoromethyl)phenyl]ethanamine
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(1R)-2-[(2-morpholin-4-ylpyrimidin-5-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
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1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 60969473) is 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is OC(CNCc1cc(Br)cs1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is QZJKWBPGKZFVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NOS/c15-11-5-12(21-8-11)6-19-7-13(20)9-2-1-3-10(4-9)14(16,17)18/h1-5,8,13,19-20H,6-7H2.
What are the key properties of 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 380.23 g/mol, XLogP of 4.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 60969473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).