(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide

C13H18F3NOS — CID 140876931

IUPAC(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide
SMILESC[C@@H](CC(C)(C)S(N)=O)c1cc(C(F)F)ccc1F
InChIInChI=1S/C13H18F3NOS/c1-8(7-13(2,3)19(17)18)10-6-9(12(15)16)4-5-11(10)14/h4-6,8,12H,7,17H2,1-3H3/t8-,19?/m0/s1
InChIKeyCTBJZCNZVSWEPI-LQABBHMDSA-N
MW293.35 g/mol
LogP3.66
Rot. Bonds5

About (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide

(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide (PubChem CID 140876931) has the molecular formula C13H18F3NOS and a molecular weight of 293.35 g/mol. Its IUPAC name is (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide.

Molecular Properties

Compound Name(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide
PubChem CID140876931
Molecular FormulaC13H18F3NOS
Molecular Weight293.35 g/mol
Exact Mass293.11
IUPAC Name(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide
SMILESC[C@@H](CC(C)(C)S(N)=O)c1cc(C(F)F)ccc1F
InChIInChI=1S/C13H18F3NOS/c1-8(7-13(2,3)19(17)18)10-6-9(12(15)16)4-5-11(10)14/h4-6,8,12H,7,17H2,1-3H3/t8-,19?/m0/s1
InChIKeyCTBJZCNZVSWEPI-LQABBHMDSA-N
XLogP3.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[5-(difluoromethyl)-2-fluorophenyl]butanoic acid
CID 84695361
(4S)-4-(2,6-dichloroquinolin-3-yl)-2-methylpentane-2-sulfinamide
CID 140707629
(4S)-4-(3-amino-4-fluorophenyl)-2-methyl-4-phenylbutane-2-sulfinamide
CID 140777568
1-[3-(difluoromethyl)-4-fluorophenyl]ethanamine
CID 55271873
S-[4-[4-(difluoromethyl)-2-fluorophenyl]-2-methylpentan-2-yl]thiohydroxylamine
CID 174830593
(2R)-2-amino-2-[5-(difluoromethyl)-2-fluorophenyl]ethanol
CID 66514200
4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2,5-dimethylhexane-2-sulfinamide
CID 167358601
(4R)-4-(3-fluoro-4-methoxyphenyl)-2-methylhexane-2-sulfinamide
CID 140635325
1-[5-(difluoromethyl)-2-fluorophenyl]propan-2-amine
CID 117291412
(4R)-4-[(2R)-2-(aminomethyl)-5-fluoro-2-methyl-3H-1-benzofuran-7-yl]-2-methylpentane-2-sulfinamide
CID 177256933
(1S)-1-[4-(difluoromethyl)-2-fluorophenyl]propan-1-amine
CID 131406912
(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-(3-fluoro-4-methoxyphenyl)-2-methylpentane-2-sulfinamide
CID 140875586

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide?
The IUPAC name of (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide (CID 140876931) is (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide.
What is the SMILES notation for (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide?
The canonical SMILES for (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide is C[C@@H](CC(C)(C)S(N)=O)c1cc(C(F)F)ccc1F.
What is the InChIKey of (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide?
The InChIKey is CTBJZCNZVSWEPI-LQABBHMDSA-N. The full InChI is InChI=1S/C13H18F3NOS/c1-8(7-13(2,3)19(17)18)10-6-9(12(15)16)4-5-11(10)14/h4-6,8,12H,7,17H2,1-3H3/t8-,19?/m0/s1.
What are the key properties of (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide?
(4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide has a molecular weight of 293.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-(difluoromethyl)-2-fluorophenyl]-2-methylpentane-2-sulfinamide is sourced from PubChem (CID 140876931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).