N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

C13H9ClF3IN2O — CID 107640576

IUPACN-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H9ClF3IN2O/c14-8-3-4-10(9(18)6-8)19-12(21)11-2-1-5-20(11)7-13(15,16)17/h1-6H,7H2,(H,19,21)
InChIKeyCZLHGPCVKLPQLH-UHFFFAOYSA-N
MW428.58 g/mol
LogP4.56
Rot. Bonds3

About N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide

N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (PubChem CID 107640576) has the molecular formula C13H9ClF3IN2O and a molecular weight of 428.58 g/mol. Its IUPAC name is N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
PubChem CID107640576
Molecular FormulaC13H9ClF3IN2O
Molecular Weight428.58 g/mol
Exact Mass427.94
IUPAC NameN-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1I)c1cccn1CC(F)(F)F
InChIInChI=1S/C13H9ClF3IN2O/c14-8-3-4-10(9(18)6-8)19-12(21)11-2-1-5-20(11)7-13(15,16)17/h1-6H,7H2,(H,19,21)
InChIKeyCZLHGPCVKLPQLH-UHFFFAOYSA-N
XLogP4.56
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-[[1-(2,2,2-trifluoroethyl)pyrrole-2-carbonyl]amino]propanoic acid
CID 114608949
N-(2-bromo-4-chlorophenyl)-1-(2,2-difluoroethyl)pyrrole-2-carboxamide
CID 114609297
N-(4-chloro-2-iodophenyl)-1H-pyrrole-2-carboxamide
CID 103767046
N-(4-chloro-2-iodophenyl)-2,3-difluorobenzamide
CID 103766879
N-(4-chloro-2-iodophenyl)-2,3-dihydroxybenzamide
CID 107626246
2-bromo-N-(4-chloro-2-iodophenyl)acetamide
CID 107624932
N-(2-chloro-4-iodophenyl)-1-ethylpyrrole-2-carboxamide
CID 107606836
N-(4-chloro-2-iodophenyl)-2-ethylbenzamide
CID 113268300
N-(4-chloro-2-iodophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103766915
2,3-dichloro-N-(4-chloro-2-iodophenyl)benzamide
CID 103766641
5-chloro-N-(4-chloro-2-iodophenyl)-2-iodobenzamide
CID 114030741
N-(3,5-dichloro-2-hydroxyphenyl)-1-ethylpyrrole-2-carboxamide
CID 107675583

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The IUPAC name of N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide (CID 107640576) is N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide.
What is the SMILES notation for N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The canonical SMILES for N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is O=C(Nc1ccc(Cl)cc1I)c1cccn1CC(F)(F)F.
What is the InChIKey of N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
The InChIKey is CZLHGPCVKLPQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3IN2O/c14-8-3-4-10(9(18)6-8)19-12(21)11-2-1-5-20(11)7-13(15,16)17/h1-6H,7H2,(H,19,21).
What are the key properties of N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide?
N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-iodophenyl)-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 107640576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).