(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine

C15H23F2N — CID 142337285

IUPAC(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
SMILESCC1=C(CC[C@H]2CCCN2CC(F)F)C=CCC1
InChIInChI=1S/C15H23F2N/c1-12-5-2-3-6-13(12)8-9-14-7-4-10-18(14)11-15(16)17/h3,6,14-15H,2,4-5,7-11H2,1H3/t14-/m1/s1
InChIKeyBCGCXKHJWIGFKV-CQSZACIVSA-N
MW255.35 g/mol
LogP4.16
Rot. Bonds5

About (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine

(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine (PubChem CID 142337285) has the molecular formula C15H23F2N and a molecular weight of 255.35 g/mol. Its IUPAC name is (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
PubChem CID142337285
Molecular FormulaC15H23F2N
Molecular Weight255.35 g/mol
Exact Mass255.18
IUPAC Name(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine
SMILESCC1=C(CC[C@H]2CCCN2CC(F)F)C=CCC1
InChIInChI=1S/C15H23F2N/c1-12-5-2-3-6-13(12)8-9-14-7-4-10-18(14)11-15(16)17/h3,6,14-15H,2,4-5,7-11H2,1H3/t14-/m1/s1
InChIKeyBCGCXKHJWIGFKV-CQSZACIVSA-N
XLogP4.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(5-Fluoro-4-methylcyclohexa-1,3-dien-1-yl)-1-methylpyrrolidine
CID 123245342
1-Ethyl-2-(4-fluoropenta-2,4-dien-2-yl)pyrrolidine
CID 123887890
N-ethyl-2-[(1E)-2-fluorobuta-1,3-dienyl]-3-(fluoromethyl)-N-methylcyclopent-2-en-1-amine
CID 131995465
(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-[(Z,4Z)-12-fluoro-4-propylidenedodec-5-enyl]pyrrolidine
CID 135225593
(3S)-7-fluoro-3-(4-fluoro-2-methylcyclohexa-1,3-dien-1-yl)-5-methylidene-6-pent-1-en-2-yl-1,2,3,8-tetrahydropyrrolizine
CID 137484287
(2R)-1-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-2-(trifluoromethyl)pyrrolidine
CID 138526940
4-[(2S)-1-(2-fluoroethyl)pyrrolidin-2-yl]-1-methyl-3,6-dihydro-2H-pyridine
CID 138552900
2,2-difluoro-7-methyl-3,5,8,8a-tetrahydro-1H-indolizine
CID 142154436
N-prop-2-enyl-N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]butan-1-amine
CID 142550065
1-(5,5-Difluorohexan-3-yl)-3-(4-fluorocyclohexa-1,3-dien-1-yl)pyrrolidine;ethane
CID 144148501

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The IUPAC name of (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine (CID 142337285) is (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine.
What is the SMILES notation for (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The canonical SMILES for (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine is CC1=C(CC[C@H]2CCCN2CC(F)F)C=CCC1.
What is the InChIKey of (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
The InChIKey is BCGCXKHJWIGFKV-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23F2N/c1-12-5-2-3-6-13(12)8-9-14-7-4-10-18(14)11-15(16)17/h3,6,14-15H,2,4-5,7-11H2,1H3/t14-/m1/s1.
What are the key properties of (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine?
(2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine has a molecular weight of 255.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,2-difluoroethyl)-2-[2-(2-methylcyclohexa-1,5-dien-1-yl)ethyl]pyrrolidine is sourced from PubChem (CID 142337285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).