2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile

C13H15F3N2O — CID 58563153

IUPAC2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
SMILESCC[C@@](N)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C13H15F3N2O/c1-2-12(18,10-5-3-4-6-11(10)14)13(15,16)9-19-8-7-17/h3-6H,2,8-9,18H2,1H3/t12-/m1/s1
InChIKeyRCPZMOHJHRBXFP-GFCCVEGCSA-N
MW272.27 g/mol
LogP2.57
Rot. Bonds6

About 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile

2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile (PubChem CID 58563153) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile.

Molecular Properties

Compound Name2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
PubChem CID58563153
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile
SMILESCC[C@@](N)(c1ccccc1F)C(F)(F)COCC#N
InChIInChI=1S/C13H15F3N2O/c1-2-12(18,10-5-3-4-6-11(10)14)13(15,16)9-19-8-7-17/h3-6H,2,8-9,18H2,1H3/t12-/m1/s1
InChIKeyRCPZMOHJHRBXFP-GFCCVEGCSA-N
XLogP2.57
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The IUPAC name of 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile (CID 58563153) is 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile.
What is the SMILES notation for 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The canonical SMILES for 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile is CC[C@@](N)(c1ccccc1F)C(F)(F)COCC#N.
What is the InChIKey of 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
The InChIKey is RCPZMOHJHRBXFP-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-2-12(18,10-5-3-4-6-11(10)14)13(15,16)9-19-8-7-17/h3-6H,2,8-9,18H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile?
2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile has a molecular weight of 272.27 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-amino-2,2-difluoro-3-(2-fluorophenyl)pentoxy]acetonitrile is sourced from PubChem (CID 58563153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).