2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile

C14H16F2N2O — CID 70509934

IUPAC2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile
SMILESC=C(C(C)OCc1ccccc1)C(N)(C#N)C(F)F
InChIInChI=1S/C14H16F2N2O/c1-10(14(18,9-17)13(15)16)11(2)19-8-12-6-4-3-5-7-12/h3-7,11,13H,1,8,18H2,2H3
InChIKeyNZIDDOZFLGMIGE-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.63
Rot. Bonds6

About 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile

2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile (PubChem CID 70509934) has the molecular formula C14H16F2N2O and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile.

Molecular Properties

Compound Name2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile
PubChem CID70509934
Molecular FormulaC14H16F2N2O
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile
SMILESC=C(C(C)OCc1ccccc1)C(N)(C#N)C(F)F
InChIInChI=1S/C14H16F2N2O/c1-10(14(18,9-17)13(15)16)11(2)19-8-12-6-4-3-5-7-12/h3-7,11,13H,1,8,18H2,2H3
InChIKeyNZIDDOZFLGMIGE-UHFFFAOYSA-N
XLogP2.63
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile?
The IUPAC name of 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile (CID 70509934) is 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile.
What is the SMILES notation for 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile?
The canonical SMILES for 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile is C=C(C(C)OCc1ccccc1)C(N)(C#N)C(F)F.
What is the InChIKey of 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile?
The InChIKey is NZIDDOZFLGMIGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O/c1-10(14(18,9-17)13(15)16)11(2)19-8-12-6-4-3-5-7-12/h3-7,11,13H,1,8,18H2,2H3.
What are the key properties of 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile?
2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile has a molecular weight of 266.29 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(difluoromethyl)-3-methylidene-4-phenylmethoxypentanenitrile is sourced from PubChem (CID 70509934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).