(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

C12H16F3N — CID 167026141

IUPAC(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESC[C@H]1CC[C@@H](C2(C)C=C(F)C(F)=C(F)C2)N1
InChIInChI=1S/C12H16F3N/c1-7-3-4-10(16-7)12(2)5-8(13)11(15)9(14)6-12/h5,7,10,16H,3-4,6H2,1-2H3/t7-,10-,12?/m0/s1
InChIKeyQZBWMAKFOPFEGN-YURGTKETSA-N
MW231.26 g/mol
LogP3.54
Rot. Bonds1

About (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine

(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (PubChem CID 167026141) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.

Molecular Properties

Compound Name(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
PubChem CID167026141
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine
SMILESC[C@H]1CC[C@@H](C2(C)C=C(F)C(F)=C(F)C2)N1
InChIInChI=1S/C12H16F3N/c1-7-3-4-10(16-7)12(2)5-8(13)11(15)9(14)6-12/h5,7,10,16H,3-4,6H2,1-2H3/t7-,10-,12?/m0/s1
InChIKeyQZBWMAKFOPFEGN-YURGTKETSA-N
XLogP3.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The IUPAC name of (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine (CID 167026141) is (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine.
What is the SMILES notation for (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The canonical SMILES for (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is C[C@H]1CC[C@@H](C2(C)C=C(F)C(F)=C(F)C2)N1.
What is the InChIKey of (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
The InChIKey is QZBWMAKFOPFEGN-YURGTKETSA-N. The full InChI is InChI=1S/C12H16F3N/c1-7-3-4-10(16-7)12(2)5-8(13)11(15)9(14)6-12/h5,7,10,16H,3-4,6H2,1-2H3/t7-,10-,12?/m0/s1.
What are the key properties of (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine?
(2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine has a molecular weight of 231.26 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2-methyl-5-(3,4,5-trifluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine is sourced from PubChem (CID 167026141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).