4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide

C14H11BrF3NO2S — CID 99873929

IUPAC4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(Br)cs1
InChIInChI=1S/C14H11BrF3NO2S/c15-10-5-12(22-7-10)13(21)19-6-11(20)8-1-3-9(4-2-8)14(16,17)18/h1-5,7,11,20H,6H2,(H,19,21)/t11-/m0/s1
InChIKeyRKTOCIABGRQLAU-NSHDSACASA-N
MW394.21 g/mol
LogP3.99
Rot. Bonds4

About 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide

4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide (PubChem CID 99873929) has the molecular formula C14H11BrF3NO2S and a molecular weight of 394.21 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
PubChem CID99873929
Molecular FormulaC14H11BrF3NO2S
Molecular Weight394.21 g/mol
Exact Mass392.96
IUPAC Name4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(Br)cs1
InChIInChI=1S/C14H11BrF3NO2S/c15-10-5-12(22-7-10)13(21)19-6-11(20)8-1-3-9(4-2-8)14(16,17)18/h1-5,7,11,20H,6H2,(H,19,21)/t11-/m0/s1
InChIKeyRKTOCIABGRQLAU-NSHDSACASA-N
XLogP3.99
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The IUPAC name of 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide (CID 99873929) is 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide is O=C(NC[C@H](O)c1ccc(C(F)(F)F)cc1)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
The InChIKey is RKTOCIABGRQLAU-NSHDSACASA-N. The full InChI is InChI=1S/C14H11BrF3NO2S/c15-10-5-12(22-7-10)13(21)19-6-11(20)8-1-3-9(4-2-8)14(16,17)18/h1-5,7,11,20H,6H2,(H,19,21)/t11-/m0/s1.
What are the key properties of 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide?
4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide has a molecular weight of 394.21 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 99873929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).