(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine

C13H18F3N — CID 138526940

IUPAC(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC1=CCC(CN2CCC[C@@H]2C(F)(F)F)C=C1
InChIInChI=1S/C13H18F3N/c1-10-4-6-11(7-5-10)9-17-8-2-3-12(17)13(14,15)16/h4-6,11-12H,2-3,7-9H2,1H3/t11?,12-/m1/s1
InChIKeyCKTXPZQHNVAJQL-PIJUOVFKSA-N
MW245.29 g/mol
LogP3.54
Rot. Bonds2

About (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine

(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine (PubChem CID 138526940) has the molecular formula C13H18F3N and a molecular weight of 245.29 g/mol. Its IUPAC name is (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
PubChem CID138526940
Molecular FormulaC13H18F3N
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
SMILESCC1=CCC(CN2CCC[C@@H]2C(F)(F)F)C=C1
InChIInChI=1S/C13H18F3N/c1-10-4-6-11(7-5-10)9-17-8-2-3-12(17)13(14,15)16/h4-6,11-12H,2-3,7-9H2,1H3/t11?,12-/m1/s1
InChIKeyCKTXPZQHNVAJQL-PIJUOVFKSA-N
XLogP3.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine?
The IUPAC name of (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine (CID 138526940) is (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine?
The canonical SMILES for (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine is CC1=CCC(CN2CCC[C@@H]2C(F)(F)F)C=C1.
What is the InChIKey of (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine?
The InChIKey is CKTXPZQHNVAJQL-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H18F3N/c1-10-4-6-11(7-5-10)9-17-8-2-3-12(17)13(14,15)16/h4-6,11-12H,2-3,7-9H2,1H3/t11?,12-/m1/s1.
What are the key properties of (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine?
(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine has a molecular weight of 245.29 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine is sourced from PubChem (CID 138526940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).