N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide

C16H23F4NO3S — CID 70815826

IUPACN-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@H](CO)OCC(F)(F)F
InChIInChI=1S/C16H23F4NO3S/c1-14(2,3)25(23)21-15(4,11-7-5-6-8-12(11)17)13(9-22)24-10-16(18,19)20/h5-8,13,21-22H,9-10H2,1-4H3/t13-,15+,25?/m0/s1
InChIKeyPEVMVPPZYYJLDI-IULYNMNVSA-N
MW385.42 g/mol
LogP3.03
Rot. Bonds7

About N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 70815826) has the molecular formula C16H23F4NO3S and a molecular weight of 385.42 g/mol. Its IUPAC name is N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID70815826
Molecular FormulaC16H23F4NO3S
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC NameN-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@H](CO)OCC(F)(F)F
InChIInChI=1S/C16H23F4NO3S/c1-14(2,3)25(23)21-15(4,11-7-5-6-8-12(11)17)13(9-22)24-10-16(18,19)20/h5-8,13,21-22H,9-10H2,1-4H3/t13-,15+,25?/m0/s1
InChIKeyPEVMVPPZYYJLDI-IULYNMNVSA-N
XLogP3.03
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide (CID 70815826) is N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@](C)(c1ccccc1F)[C@H](CO)OCC(F)(F)F.
What is the InChIKey of N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is PEVMVPPZYYJLDI-IULYNMNVSA-N. The full InChI is InChI=1S/C16H23F4NO3S/c1-14(2,3)25(23)21-15(4,11-7-5-6-8-12(11)17)13(9-22)24-10-16(18,19)20/h5-8,13,21-22H,9-10H2,1-4H3/t13-,15+,25?/m0/s1.
What are the key properties of N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 385.42 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-2-(2-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethoxy)butan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 70815826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).