2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

C13H7Cl2F3N2 — CID 19890305

IUPAC2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2F3N2/c1-20-11(13(16,17)18)5-8(6-19)12(20)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyDSMYMRUJEDNRHB-UHFFFAOYSA-N
MW319.11 g/mol
LogP4.89
Rot. Bonds1

About 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile

2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 19890305) has the molecular formula C13H7Cl2F3N2 and a molecular weight of 319.11 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID19890305
Molecular FormulaC13H7Cl2F3N2
Molecular Weight319.11 g/mol
Exact Mass317.99
IUPAC Name2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H7Cl2F3N2/c1-20-11(13(16,17)18)5-8(6-19)12(20)7-2-3-9(14)10(15)4-7/h2-5H,1H3
InChIKeyDSMYMRUJEDNRHB-UHFFFAOYSA-N
XLogP4.89
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.11
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(6-Chloro-5-(trifluoromethyl)pyridin-2-yl)-2-(4-chlorophenyl)acetonitrile (21)
CID 56604840
2-(3-chlorophenyl)-3-(1,2,5-trimethyl-1H-pyrrol-3-yl)acrylonitrile
CID 875215
(2Z)-2-(4-chlorophenyl)-3-(1-methyl-1H-pyrrol-2-yl)prop-2-enenitrile
CID 5941874
2-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrrole-3-carbonitrile
CID 11000143
2-(4-chlorophenyl)-3-(1-isopropyl-2,5-dimethyl-1H-pyrrol-3-yl)acrylonitrile
CID 954087
2-(3,4-Dichlorophenyl)-1-methylpyrrole
CID 21621726
6-(4-Chlorophenyl)-2-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3322416
4-(4-Chlorophenyl)-2-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
CID 10709080
4,5-dichloro-2-(3,4-dichlorophenyl)-1H-pyrrole-3-carbonitrile
CID 183555
4-Bromo-2-(4-chlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile
CID 183558
2-Chloro-6-(4-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1477190
2-Chloro-6-(3-chlorophenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 1477200

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 19890305) is 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is Cn1c(C(F)(F)F)cc(C#N)c1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is DSMYMRUJEDNRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2/c1-20-11(13(16,17)18)5-8(6-19)12(20)7-2-3-9(14)10(15)4-7/h2-5H,1H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile?
2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 319.11 g/mol, XLogP of 4.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-methyl-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 19890305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).