2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

C19H14Cl2F3N3 — CID 66819827

IUPAC2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C19H14Cl2F3N3/c20-15-4-14(5-16(21)6-15)18(19(22,23)24)7-17(27-10-18)11-1-2-12(8-25)13(3-11)9-26/h1-6H,7-8,10,25H2
InChIKeyHOQBIHSFQPXAFD-UHFFFAOYSA-N
MW412.24 g/mol
LogP5.02
Rot. Bonds3

About 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile

2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (PubChem CID 66819827) has the molecular formula C19H14Cl2F3N3 and a molecular weight of 412.24 g/mol. Its IUPAC name is 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.

Molecular Properties

Compound Name2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
PubChem CID66819827
Molecular FormulaC19H14Cl2F3N3
Molecular Weight412.24 g/mol
Exact Mass411.05
IUPAC Name2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN
InChIInChI=1S/C19H14Cl2F3N3/c20-15-4-14(5-16(21)6-15)18(19(22,23)24)7-17(27-10-18)11-1-2-12(8-25)13(3-11)9-26/h1-6H,7-8,10,25H2
InChIKeyHOQBIHSFQPXAFD-UHFFFAOYSA-N
XLogP5.02
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.24
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The IUPAC name of 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile (CID 66819827) is 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile.
What is the SMILES notation for 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The canonical SMILES for 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is N#Cc1cc(C2=NCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1CN.
What is the InChIKey of 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
The InChIKey is HOQBIHSFQPXAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3/c20-15-4-14(5-16(21)6-15)18(19(22,23)24)7-17(27-10-18)11-1-2-12(8-25)13(3-11)9-26/h1-6H,7-8,10,25H2.
What are the key properties of 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile?
2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile has a molecular weight of 412.24 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile is sourced from PubChem (CID 66819827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).