2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile

C12H14F2N2 — CID 78983119

IUPAC2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2/c1-9(2)16(6-5-15)8-10-3-4-11(13)12(14)7-10/h3-4,7,9H,6,8H2,1-2H3
InChIKeyRPLSADCVODYXOJ-UHFFFAOYSA-N
MW224.25 g/mol
LogP2.70
Rot. Bonds4

About 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile

2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile (PubChem CID 78983119) has the molecular formula C12H14F2N2 and a molecular weight of 224.25 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
PubChem CID78983119
Molecular FormulaC12H14F2N2
Molecular Weight224.25 g/mol
Exact Mass224.11
IUPAC Name2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile
SMILESCC(C)N(CC#N)Cc1ccc(F)c(F)c1
InChIInChI=1S/C12H14F2N2/c1-9(2)16(6-5-15)8-10-3-4-11(13)12(14)7-10/h3-4,7,9H,6,8H2,1-2H3
InChIKeyRPLSADCVODYXOJ-UHFFFAOYSA-N
XLogP2.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile (CID 78983119) is 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile is CC(C)N(CC#N)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile?
The InChIKey is RPLSADCVODYXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2/c1-9(2)16(6-5-15)8-10-3-4-11(13)12(14)7-10/h3-4,7,9H,6,8H2,1-2H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile?
2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile has a molecular weight of 224.25 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-propan-2-ylamino]acetonitrile is sourced from PubChem (CID 78983119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).