N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane

C14H22BrF2NO2S — CID 144693188

IUPACN-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane
SMILESCC(C)(C)S(=O)NC(CCO)c1cc(Br)ccc1F.CF
InChIInChI=1S/C13H19BrFNO2S.CH3F/c1-13(2,3)19(18)16-12(6-7-17)10-8-9(14)4-5-11(10)15;1-2/h4-5,8,12,16-17H,6-7H2,1-3H3;1H3
InChIKeyNXSXWJJYKHUHSR-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.65
Rot. Bonds5

About N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane

N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane (PubChem CID 144693188) has the molecular formula C14H22BrF2NO2S and a molecular weight of 386.30 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane
PubChem CID144693188
Molecular FormulaC14H22BrF2NO2S
Molecular Weight386.30 g/mol
Exact Mass385.05
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane
SMILESCC(C)(C)S(=O)NC(CCO)c1cc(Br)ccc1F.CF
InChIInChI=1S/C13H19BrFNO2S.CH3F/c1-13(2,3)19(18)16-12(6-7-17)10-8-9(14)4-5-11(10)15;1-2/h4-5,8,12,16-17H,6-7H2,1-3H3;1H3
InChIKeyNXSXWJJYKHUHSR-UHFFFAOYSA-N
XLogP3.65
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R)-1-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 126531678
(R)-N-[(1S)-1-(4-bromo-2-fluorophenyl)-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
CID 176572846
(R)-N-[(1S)-1-(2,5-dibromophenyl)-2-(3,5-difluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 163870414
(3R)-3-[1-(5-bromo-2-fluorophenyl)ethylamino]butan-1-ol
CID 103871607
(S)-N-[1-(2,4-difluorophenyl)propyl]-2-methylpropane-2-sulfinamide
CID 129130094
N-[2-(5-bromo-2-fluorophenyl)-4-fluoro-4-hydroxybutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90375303
(R)-N-[(S)-(2-amino-5-bromophenyl)-(4-chlorophenyl)methyl]-2-methylpropane-2-sulfinamide
CID 125499855
(3S)-3-amino-3-(5-bromo-2-fluorophenyl)propan-1-ol;hydrochloride
CID 171220171
(R)-N-[(1S)-1-(2-fluoro-5-methylphenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 169081085
ethyl (3S)-3-(5-bromo-2,3-difluorophenyl)-3-[[(S)-tert-butylsulfinyl]amino]propanoate
CID 163484354
2-(5-bromo-2-fluorophenyl)-2-(3-fluoro-5-methylanilino)ethanol
CID 79050260
N-[3-amino-1-(5-bromo-2-pyridinyl)propyl]-2-methylpropane-2-sulfinamide
CID 118391797

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane (CID 144693188) is N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane is CC(C)(C)S(=O)NC(CCO)c1cc(Br)ccc1F.CF.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane?
The InChIKey is NXSXWJJYKHUHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S.CH3F/c1-13(2,3)19(18)16-12(6-7-17)10-8-9(14)4-5-11(10)15;1-2/h4-5,8,12,16-17H,6-7H2,1-3H3;1H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane?
N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane has a molecular weight of 386.30 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)-3-hydroxypropyl]-2-methylpropane-2-sulfinamide;fluoromethane is sourced from PubChem (CID 144693188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).