(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine

C9H14F3NO — CID 167294894

IUPAC(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine
SMILESC=C(OC)[C@@H]1C[C@@H](C(F)(F)F)CN1C
InChIInChI=1S/C9H14F3NO/c1-6(14-3)8-4-7(5-13(8)2)9(10,11)12/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyDIRRRTDVRZWTPN-SFYZADRCSA-N
MW209.21 g/mol
LogP2.03
Rot. Bonds2

About (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine

(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine (PubChem CID 167294894) has the molecular formula C9H14F3NO and a molecular weight of 209.21 g/mol. Its IUPAC name is (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine
PubChem CID167294894
Molecular FormulaC9H14F3NO
Molecular Weight209.21 g/mol
Exact Mass209.10
IUPAC Name(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine
SMILESC=C(OC)[C@@H]1C[C@@H](C(F)(F)F)CN1C
InChIInChI=1S/C9H14F3NO/c1-6(14-3)8-4-7(5-13(8)2)9(10,11)12/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1
InChIKeyDIRRRTDVRZWTPN-SFYZADRCSA-N
XLogP2.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.21
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine (CID 167294894) is (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine is C=C(OC)[C@@H]1C[C@@H](C(F)(F)F)CN1C.
What is the InChIKey of (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine?
The InChIKey is DIRRRTDVRZWTPN-SFYZADRCSA-N. The full InChI is InChI=1S/C9H14F3NO/c1-6(14-3)8-4-7(5-13(8)2)9(10,11)12/h7-8H,1,4-5H2,2-3H3/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine?
(2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine has a molecular weight of 209.21 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-(1-methoxyethenyl)-1-methyl-4-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 167294894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).