4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

C12H10F3N3 — CID 65484359

IUPAC4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1\CCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)10-6-9(4-3-8(10)7-16)18-5-1-2-11(18)17/h3-4,6,17H,1-2,5H2/b17-11+
InChIKeyKRRYZQHRCPVVFI-GZTJUZNOSA-N
MW253.23 g/mol
LogP3.15
Rot. Bonds1

About 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile

4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 65484359) has the molecular formula C12H10F3N3 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID65484359
Molecular FormulaC12H10F3N3
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
SMILES[H]/N=C1\CCCN1c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F3N3/c13-12(14,15)10-6-9(4-3-8(10)7-16)18-5-1-2-11(18)17/h3-4,6,17H,1-2,5H2/b17-11+
InChIKeyKRRYZQHRCPVVFI-GZTJUZNOSA-N
XLogP3.15
TPSA50.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-(4-imino-2-sulfanyl-1,3-diazaspiro[4.4]nonan-3-yl)-2-(trifluoromethyl)benzonitrile
CID 141160952
4-[5-(2-methylpyrazol-3-yl)-3,4-dihydro-2H-quinolin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 155528192
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814
4-(3,6-dihydro-2H-pyridin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 115969562
4-(3-bromo-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-2-(trifluoromethyl)benzonitrile
CID 122483713
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479

Frequently Asked Questions

What is the IUPAC name of 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile (CID 65484359) is 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is [H]/N=C1\CCCN1c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is KRRYZQHRCPVVFI-GZTJUZNOSA-N. The full InChI is InChI=1S/C12H10F3N3/c13-12(14,15)10-6-9(4-3-8(10)7-16)18-5-1-2-11(18)17/h3-4,6,17H,1-2,5H2/b17-11+.
What are the key properties of 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile?
4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 253.23 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-iminopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65484359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).