(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile

C9H14F2N2 — CID 89296749

IUPAC(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C9H14F2N2/c1-8(2,3)13-6-9(10,11)4-7(13)5-12/h7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyVSQXPVHFVLFCLP-ZETCQYMHSA-N
MW188.22 g/mol
LogP2.02
Rot. Bonds

About (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile

(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile (PubChem CID 89296749) has the molecular formula C9H14F2N2 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile
PubChem CID89296749
Molecular FormulaC9H14F2N2
Molecular Weight188.22 g/mol
Exact Mass188.11
IUPAC Name(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile
SMILESCC(C)(C)N1CC(F)(F)C[C@H]1C#N
InChIInChI=1S/C9H14F2N2/c1-8(2,3)13-6-9(10,11)4-7(13)5-12/h7H,4,6H2,1-3H3/t7-/m0/s1
InChIKeyVSQXPVHFVLFCLP-ZETCQYMHSA-N
XLogP2.02
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-Fluoro-3-methyl-2-pyrrolidin-1-ylbutanenitrile
CID 46894280
1-Tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
CID 23234671
(2S,4S)-4-fluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59458515
(2R)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59458698
(2S)-4,4-difluoro-1-propan-2-ylpyrrolidine-2-carbonitrile
CID 59459093
(2S,4S)-4-fluoro-1-methylpyrrolidine-2-carbonitrile
CID 59689219
(2R)-1-tert-butyl-2-(trifluoromethyl)pyrrolidine
CID 68061349
4-Fluoro-1-methylpyrrolidine-2-carbonitrile
CID 72359230
1-Tert-butyl-2-(trifluoromethyl)pyrrolidine
CID 77450995
(2S)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile
CID 88974886
(2R)-4,4-difluoro-1-methylpyrrolidine-2-carbonitrile
CID 88974966
(2R)-1-butan-2-yl-4,4-difluoropyrrolidine-2-carbonitrile
CID 89018966

Frequently Asked Questions

What is the IUPAC name of (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile (CID 89296749) is (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile is CC(C)(C)N1CC(F)(F)C[C@H]1C#N.
What is the InChIKey of (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile?
The InChIKey is VSQXPVHFVLFCLP-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H14F2N2/c1-8(2,3)13-6-9(10,11)4-7(13)5-12/h7H,4,6H2,1-3H3/t7-/m0/s1.
What are the key properties of (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile?
(2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile has a molecular weight of 188.22 g/mol, XLogP of 2.02, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-tert-butyl-4,4-difluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 89296749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).