5-[2,2-difluoroethyl(methyl)amino]pentanenitrile

C8H14F2N2 — CID 115611801

IUPAC5-[2,2-difluoroethyl(methyl)amino]pentanenitrile
SMILESCN(CCCCC#N)CC(F)F
InChIInChI=1S/C8H14F2N2/c1-12(7-8(9)10)6-4-2-3-5-11/h8H,2-4,6-7H2,1H3
InChIKeyGCTWWBBEXSPESW-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.88
Rot. Bonds6

About 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile

5-[2,2-difluoroethyl(methyl)amino]pentanenitrile (PubChem CID 115611801) has the molecular formula C8H14F2N2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile.

Molecular Properties

Compound Name5-[2,2-difluoroethyl(methyl)amino]pentanenitrile
PubChem CID115611801
Molecular FormulaC8H14F2N2
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Name5-[2,2-difluoroethyl(methyl)amino]pentanenitrile
SMILESCN(CCCCC#N)CC(F)F
InChIInChI=1S/C8H14F2N2/c1-12(7-8(9)10)6-4-2-3-5-11/h8H,2-4,6-7H2,1H3
InChIKeyGCTWWBBEXSPESW-UHFFFAOYSA-N
XLogP1.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59458698
(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59459093
4-(4,4-Difluoro-piperidin-1-yl)-butyronitrile
CID 66570738
5-(4,4-Difluoro-piperidin-1-yl)-pentanenitrile
CID 66570740
(2R)-1-butan-2-yl-4,4-difluoropyrrolidine-2-carbonitrile
CID 89018966
4-(3,3-Difluoropiperidin-1-yl)butanenitrile
CID 116991349
6-(3,3-Difluoroazetidin-1-yl)hexanenitrile
CID 125480729
(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile;ethane
CID 143473733
(2S)-4,4-difluoro-1-propylpyrrolidine-2-carbonitrile
CID 154977089
5-[Cyclopropyl(2,2,2-trifluoroethyl)amino]pentanenitrile
CID 55206839
3-[Propan-2-yl(2,2,2-trifluoroethyl)amino]pentanenitrile
CID 55206840
4-[Methyl(2,2,2-trifluoroethyl)amino]butanenitrile
CID 60891185

Frequently Asked Questions

What is the IUPAC name of 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile?
The IUPAC name of 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile (CID 115611801) is 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile.
What is the SMILES notation for 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile?
The canonical SMILES for 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile is CN(CCCCC#N)CC(F)F.
What is the InChIKey of 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile?
The InChIKey is GCTWWBBEXSPESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2/c1-12(7-8(9)10)6-4-2-3-5-11/h8H,2-4,6-7H2,1H3.
What are the key properties of 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile?
5-[2,2-difluoroethyl(methyl)amino]pentanenitrile has a molecular weight of 176.21 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,2-difluoroethyl(methyl)amino]pentanenitrile is sourced from PubChem (CID 115611801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).