(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

C7H7ClF2N2O — CID 45081037

IUPAC(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCl
InChIInChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1
InChIKeyPBXJEAYKZGZMIE-YFKPBYRVSA-N
MW208.59 g/mol
LogP0.98
Rot. Bonds1

About (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 45081037) has the molecular formula C7H7ClF2N2O and a molecular weight of 208.59 g/mol. Its IUPAC name is (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID45081037
Molecular FormulaC7H7ClF2N2O
Molecular Weight208.59 g/mol
Exact Mass208.02
IUPAC Name(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CC(F)(F)CN1C(=O)CCl
InChIInChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1
InChIKeyPBXJEAYKZGZMIE-YFKPBYRVSA-N
XLogP0.98
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.59
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile (CID 45081037) is (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is N#C[C@@H]1CC(F)(F)CN1C(=O)CCl.
What is the InChIKey of (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is PBXJEAYKZGZMIE-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H7ClF2N2O/c8-2-6(13)12-4-7(9,10)1-5(12)3-11/h5H,1-2,4H2/t5-/m0/s1.
What are the key properties of (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 208.59 g/mol, XLogP of 0.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chloroacetyl)-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 45081037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).