3-(1,1-difluoropropan-2-ylamino)propanenitrile

C6H10F2N2 — CID 102868148

IUPAC3-(1,1-difluoropropan-2-ylamino)propanenitrile
SMILESCC(NCCC#N)C(F)F
InChIInChI=1S/C6H10F2N2/c1-5(6(7)8)10-4-2-3-9/h5-6,10H,2,4H2,1H3
InChIKeyYIWWTLWKGFPUPO-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.14
Rot. Bonds4

About 3-(1,1-difluoropropan-2-ylamino)propanenitrile

3-(1,1-difluoropropan-2-ylamino)propanenitrile (PubChem CID 102868148) has the molecular formula C6H10F2N2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-(1,1-difluoropropan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(1,1-difluoropropan-2-ylamino)propanenitrile
PubChem CID102868148
Molecular FormulaC6H10F2N2
Molecular Weight148.16 g/mol
Exact Mass148.08
IUPAC Name3-(1,1-difluoropropan-2-ylamino)propanenitrile
SMILESCC(NCCC#N)C(F)F
InChIInChI=1S/C6H10F2N2/c1-5(6(7)8)10-4-2-3-9/h5-6,10H,2,4H2,1H3
InChIKeyYIWWTLWKGFPUPO-UHFFFAOYSA-N
XLogP1.14
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Propan-2-yl)amino]propanenitrile
CID 136494
Butane, 1-(2-cyano)ethylamino-
CID 21418006
3-((2,2,2-Trifluoroethyl)amino)propanenitrile hydrochloride
CID 50988608
3-(Cyclopropylamino)-4,4,4-trifluorobutanenitrile
CID 132327968
2-(Propylamino)propanenitrile
CID 12724398
2-(Ethylamino)butanenitrile
CID 13758360
3-Fluoro-2-(methylamino)butanenitrile
CID 338883
1-N-ethyl-2,2,4-trifluorobutane-1,3-diamine
CID 20479101
3,3,3-trifluoro-N-propan-2-ylpropan-1-amine
CID 20600813
(Butan-2-yl)(2,2,2-trifluoroethyl)amine
CID 24705093
4-(2,2,2-Trifluoroethylamino)butanenitrile
CID 28595926
3-[(2,2,2-Trifluoroethyl)amino]propanenitrile
CID 43082686

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoropropan-2-ylamino)propanenitrile?
The IUPAC name of 3-(1,1-difluoropropan-2-ylamino)propanenitrile (CID 102868148) is 3-(1,1-difluoropropan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(1,1-difluoropropan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(1,1-difluoropropan-2-ylamino)propanenitrile is CC(NCCC#N)C(F)F.
What is the InChIKey of 3-(1,1-difluoropropan-2-ylamino)propanenitrile?
The InChIKey is YIWWTLWKGFPUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10F2N2/c1-5(6(7)8)10-4-2-3-9/h5-6,10H,2,4H2,1H3.
What are the key properties of 3-(1,1-difluoropropan-2-ylamino)propanenitrile?
3-(1,1-difluoropropan-2-ylamino)propanenitrile has a molecular weight of 148.16 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoropropan-2-ylamino)propanenitrile is sourced from PubChem (CID 102868148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).