4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile

C12H10F2N2O2 — CID 106492310

IUPAC4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CC(F)(F)C(=O)O2)cc1
InChIInChI=1S/C12H10F2N2O2/c13-12(14)5-10(18-11(12)17)7-16-9-3-1-8(6-15)2-4-9/h1-4,10,16H,5,7H2
InChIKeyMPIZLWZSPBAPRF-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.92
Rot. Bonds3

About 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile

4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile (PubChem CID 106492310) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
PubChem CID106492310
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CC(F)(F)C(=O)O2)cc1
InChIInChI=1S/C12H10F2N2O2/c13-12(14)5-10(18-11(12)17)7-16-9-3-1-8(6-15)2-4-9/h1-4,10,16H,5,7H2
InChIKeyMPIZLWZSPBAPRF-UHFFFAOYSA-N
XLogP1.92
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[(6-bromonaphthalen-2-yl)amino]methyl]-3,3-difluorooxolan-2-one
CID 106492765
5-[(4-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 107619895
5-[[3-(dimethylamino)anilino]methyl]-3,3-difluorooxolan-2-one
CID 106492816
4-(oxolan-2-ylmethylamino)benzonitrile
CID 43176893
3,3-difluoro-5-[(2-methoxyanilino)methyl]oxolan-2-one
CID 106492239
4-(1-oxaspiro[4.4]nonan-2-ylmethylamino)benzonitrile
CID 102896695
5-[(2-bromo-3-chloroanilino)methyl]-3,3-difluorooxolan-2-one
CID 106492991
5-[(2-aminoethylamino)methyl]-3,3-difluorooxolan-2-one
CID 106492558
3,3-difluoro-5-[[(4-hydroxyphenyl)methylamino]methyl]oxolan-2-one
CID 106492962
3,3-difluoro-5-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]oxolan-2-one
CID 106189900
4-[[(2R)-4-cyclopropylmorpholin-2-yl]methylamino]benzonitrile
CID 124545796
3,3-difluoro-5-[(2,2,2-trifluoroethoxyamino)methyl]oxolan-2-one
CID 106492828

Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile (CID 106492310) is 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile is N#Cc1ccc(NCC2CC(F)(F)C(=O)O2)cc1.
What is the InChIKey of 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile?
The InChIKey is MPIZLWZSPBAPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-12(14)5-10(18-11(12)17)7-16-9-3-1-8(6-15)2-4-9/h1-4,10,16H,5,7H2.
What are the key properties of 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile?
4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile has a molecular weight of 252.22 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluoro-5-oxooxolan-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 106492310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).