N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide

C9H11F3N2O2S — CID 138970366

IUPACN-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@@H](N)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-6(13)7-4-2-3-5-8(7)14-17(15,16)9(10,11)12/h2-6,14H,13H2,1H3/t6-/m1/s1
InChIKeyMFYYPUZUWQHNDH-ZCFIWIBFSA-N
MW268.26 g/mol
LogP1.97
Rot. Bonds3

About N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 138970366) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
PubChem CID138970366
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC NameN-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide
SMILESC[C@@H](N)c1ccccc1NS(=O)(=O)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2S/c1-6(13)7-4-2-3-5-8(7)14-17(15,16)9(10,11)12/h2-6,14H,13H2,1H3/t6-/m1/s1
InChIKeyMFYYPUZUWQHNDH-ZCFIWIBFSA-N
XLogP1.97
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide (CID 138970366) is N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide is C[C@@H](N)c1ccccc1NS(=O)(=O)C(F)(F)F.
What is the InChIKey of N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is MFYYPUZUWQHNDH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-6(13)7-4-2-3-5-8(7)14-17(15,16)9(10,11)12/h2-6,14H,13H2,1H3/t6-/m1/s1.
What are the key properties of N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide?
N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 268.26 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R)-1-aminoethyl]phenyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 138970366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).