N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C14H12BrF3N2O — CID 114609214

IUPACN-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1Br)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H12BrF3N2O/c15-11-5-2-1-4-10(11)8-19-13(21)12-6-3-7-20(12)9-14(16,17)18/h1-7H,8-9H2,(H,19,21)
InChIKeyCXEHISMNRXMJGU-UHFFFAOYSA-N
MW361.16 g/mol
LogP3.74
Rot. Bonds4

About N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 114609214) has the molecular formula C14H12BrF3N2O and a molecular weight of 361.16 g/mol. Its IUPAC name is N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID114609214
Molecular FormulaC14H12BrF3N2O
Molecular Weight361.16 g/mol
Exact Mass360.01
IUPAC NameN-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(NCc1ccccc1Br)c1cccn1CC(F)(F)F
InChIInChI=1S/C14H12BrF3N2O/c15-11-5-2-1-4-10(11)8-19-13(21)12-6-3-7-20(12)9-14(16,17)18/h1-7H,8-9H2,(H,19,21)
InChIKeyCXEHISMNRXMJGU-UHFFFAOYSA-N
XLogP3.74
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.16
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromophenyl)methyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61414231
2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
N-(3-hydroxypentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609800
N-[(2-bromophenyl)methyl]-2-fluorobenzamide
CID 17173440
4-amino-N-[(2-bromophenyl)methyl]-1-ethylpyrrole-2-carboxamide
CID 61401810
N-(2-hydroxy-4,4-dimethylpentyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 107155217
N-[(2-bromophenyl)methyl]-3,3,3-trifluoro-2-(trifluoromethyl)propanamide
CID 103309963
N-[(4-hydroxyoxan-4-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114609725
N-(pyrrolidin-3-ylmethyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 114610544
N-[(2-bromophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 61413770
N-(3-hydroxy-4-methoxybutyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 106243525
N-[(4-bromophenyl)methyl]-1-ethylpyrrole-2-carboxamide
CID 61400981

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 114609214) is N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is O=C(NCc1ccccc1Br)c1cccn1CC(F)(F)F.
What is the InChIKey of N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is CXEHISMNRXMJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O/c15-11-5-2-1-4-10(11)8-19-13(21)12-6-3-7-20(12)9-14(16,17)18/h1-7H,8-9H2,(H,19,21).
What are the key properties of N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 361.16 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 114609214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).