N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine

C14H18F4N2O2S — CID 133284331

IUPACN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C14H18F4N2O2S/c1-9(2)20-6-5-11(8-20)19-12-4-3-10(15)7-13(12)23(21,22)14(16,17)18/h3-4,7,9,11,19H,5-6,8H2,1-2H3
InChIKeyYZZICPCRTBEKOY-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.01
Rot. Bonds4

About N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine

N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine (PubChem CID 133284331) has the molecular formula C14H18F4N2O2S and a molecular weight of 354.37 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
PubChem CID133284331
Molecular FormulaC14H18F4N2O2S
Molecular Weight354.37 g/mol
Exact Mass354.10
IUPAC NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine
SMILESCC(C)N1CCC(Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C14H18F4N2O2S/c1-9(2)20-6-5-11(8-20)19-12-4-3-10(15)7-13(12)23(21,22)14(16,17)18/h3-4,7,9,11,19H,5-6,8H2,1-2H3
InChIKeyYZZICPCRTBEKOY-UHFFFAOYSA-N
XLogP3.01
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine (CID 133284331) is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine is CC(C)N1CCC(Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine?
The InChIKey is YZZICPCRTBEKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F4N2O2S/c1-9(2)20-6-5-11(8-20)19-12-4-3-10(15)7-13(12)23(21,22)14(16,17)18/h3-4,7,9,11,19H,5-6,8H2,1-2H3.
What are the key properties of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine?
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine has a molecular weight of 354.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-1-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 133284331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).