(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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Related Compounds

(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine
CID 164672084
1-(2,5-Difluorocyclohex-2-en-1-yl)-3-methylpyrrolidine
CID 69626988
1-fluoro-N-(2-methylpentyl)-N-(1,1,2,2,2-pentafluoroethyl)cyclohexa-2,4-dien-1-amine
CID 87882851
1-[5,6-Dimethyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]pyrrolidine
CID 91378151
3-But-2-en-2-yl-4-fluoro-1-propan-2-ylpyrrolidine
CID 123887053
1-Ethyl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123887890
1-[(4Z,6E)-4-[(E)-2-fluoroprop-1-enyl]octa-4,6-dienyl]pyrrolidine
CID 129295738
(2R)-2-[(3E,5E)-5-fluorohepta-1,3,5-trien-3-yl]-1-methylpyrrolidine
CID 134386180
1-[2-methyl-4-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-7-yl)butyl]-2-(trifluoromethyl)pyrrolidine
CID 135225529
1-butyl-2-[(1Z,4E,6E)-4-ethenyl-6-(2-fluoropropan-2-yl)-3-methylideneocta-1,4,6-trienyl]-3-methylpyrrolidine
CID 137399870
N-[[6-methyl-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]-N-prop-2-enylpropan-2-amine
CID 138519121
3,3-Difluoro-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]pyrrolidine
CID 139317773

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).