(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C12H14BrF4NOS — CID 176572846

IUPAC(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C12H14BrF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20+/m0/s1
InChIKeyCRACGZNGFMFMTM-WVDJIFEKSA-N
MW376.21 g/mol
LogP4.24
Rot. Bonds3

About (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 176572846) has the molecular formula C12H14BrF4NOS and a molecular weight of 376.21 g/mol. Its IUPAC name is (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
PubChem CID176572846
Molecular FormulaC12H14BrF4NOS
Molecular Weight376.21 g/mol
Exact Mass374.99
IUPAC Name(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N[C@@H](c1ccc(Br)cc1F)C(F)(F)F
InChIInChI=1S/C12H14BrF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20+/m0/s1
InChIKeyCRACGZNGFMFMTM-WVDJIFEKSA-N
XLogP4.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 176572846) is (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N[C@@H](c1ccc(Br)cc1F)C(F)(F)F.
What is the InChIKey of (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is CRACGZNGFMFMTM-WVDJIFEKSA-N. The full InChI is InChI=1S/C12H14BrF4NOS/c1-11(2,3)20(19)18-10(12(15,16)17)8-5-4-7(13)6-9(8)14/h4-6,10,18H,1-3H3/t10-,20+/m0/s1.
What are the key properties of (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?
(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 376.21 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 176572846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).