2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine

C13H16F3N — CID 117359803

IUPAC2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
SMILESCC(F)(F)c1ccc(F)c(CC2CCCN2)c1
InChIInChI=1S/C13H16F3N/c1-13(15,16)10-4-5-12(14)9(7-10)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyAYQXXNIZLOTTCZ-UHFFFAOYSA-N
MW243.27 g/mol
LogP3.23
Rot. Bonds3

About 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine

2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine (PubChem CID 117359803) has the molecular formula C13H16F3N and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine.

Molecular Properties

Compound Name2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
PubChem CID117359803
Molecular FormulaC13H16F3N
Molecular Weight243.27 g/mol
Exact Mass243.12
IUPAC Name2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine
SMILESCC(F)(F)c1ccc(F)c(CC2CCCN2)c1
InChIInChI=1S/C13H16F3N/c1-13(15,16)10-4-5-12(14)9(7-10)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3
InChIKeyAYQXXNIZLOTTCZ-UHFFFAOYSA-N
XLogP3.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]azetidine
CID 154541164
2-(pyrrolidin-2-ylmethyl)-4-(trifluoromethyl)phenol
CID 117364506
5-tert-butyl-3-(pyrrolidin-2-ylmethyl)benzene-1,2-diol
CID 117377108
2-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 82612103
5-(1,1-difluoroethyl)-2-(pyrrolidin-2-ylmethylamino)phenol
CID 115047766
2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 62115930
2-[(6-fluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine
CID 117319529
2-[(2-fluoro-4-methyl-5-methylsulfanylphenyl)methyl]pyrrolidine
CID 117351620
2-[[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]pyrrolidine
CID 117455379
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
2-[[3-(1,1-difluoroethyl)-2-methoxyphenyl]methyl]pyrrolidine
CID 117391311

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine?
The IUPAC name of 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine (CID 117359803) is 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine.
What is the SMILES notation for 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine?
The canonical SMILES for 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine is CC(F)(F)c1ccc(F)c(CC2CCCN2)c1.
What is the InChIKey of 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine?
The InChIKey is AYQXXNIZLOTTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N/c1-13(15,16)10-4-5-12(14)9(7-10)8-11-3-2-6-17-11/h4-5,7,11,17H,2-3,6,8H2,1H3.
What are the key properties of 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine?
2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine has a molecular weight of 243.27 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,1-difluoroethyl)-2-fluorophenyl]methyl]pyrrolidine is sourced from PubChem (CID 117359803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).