(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile

C12H10F4N2O — CID 139488848

IUPAC(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C12H10F4N2O/c13-10-6-9(19-12(14,15)16)3-4-11(10)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5H2/t8-/m1/s1
InChIKeyRKNVXEXKQLBSGI-MRVPVSSYSA-N
MW274.22 g/mol
LogP3.22
Rot. Bonds2

About (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile

(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile (PubChem CID 139488848) has the molecular formula C12H10F4N2O and a molecular weight of 274.22 g/mol. Its IUPAC name is (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile
PubChem CID139488848
Molecular FormulaC12H10F4N2O
Molecular Weight274.22 g/mol
Exact Mass274.07
IUPAC Name(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1F
InChIInChI=1S/C12H10F4N2O/c13-10-6-9(19-12(14,15)16)3-4-11(10)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5H2/t8-/m1/s1
InChIKeyRKNVXEXKQLBSGI-MRVPVSSYSA-N
XLogP3.22
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.22
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile (CID 139488848) is (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile is N#C[C@H]1CCCN1c1ccc(OC(F)(F)F)cc1F.
What is the InChIKey of (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile?
The InChIKey is RKNVXEXKQLBSGI-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H10F4N2O/c13-10-6-9(19-12(14,15)16)3-4-11(10)18-5-1-2-8(18)7-17/h3-4,6,8H,1-2,5H2/t8-/m1/s1.
What are the key properties of (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile?
(2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile has a molecular weight of 274.22 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-fluoro-4-(trifluoromethoxy)phenyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 139488848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).