N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide

C13H9BrF3NO2S — CID 115598108

IUPACN-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1sccc1Br)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H9BrF3NO2S/c14-10-5-6-21-11(10)7-18-12(19)8-1-3-9(4-2-8)20-13(15,16)17/h1-6H,7H2,(H,18,19)
InChIKeyJDDUQNLHSYWVIZ-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.34
Rot. Bonds4

About N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide

N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 115598108) has the molecular formula C13H9BrF3NO2S and a molecular weight of 380.19 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
PubChem CID115598108
Molecular FormulaC13H9BrF3NO2S
Molecular Weight380.19 g/mol
Exact Mass378.95
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCc1sccc1Br)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H9BrF3NO2S/c14-10-5-6-21-11(10)7-18-12(19)8-1-3-9(4-2-8)20-13(15,16)17/h1-6H,7H2,(H,18,19)
InChIKeyJDDUQNLHSYWVIZ-UHFFFAOYSA-N
XLogP4.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide (CID 115598108) is N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide is O=C(NCc1sccc1Br)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is JDDUQNLHSYWVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2S/c14-10-5-6-21-11(10)7-18-12(19)8-1-3-9(4-2-8)20-13(15,16)17/h1-6H,7H2,(H,18,19).
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide?
N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 380.19 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 115598108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).