3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol

C12H17F2NOS — CID 81414336

IUPAC3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccccc1SC(F)F
InChIInChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-5-3-4-6-10(9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyRPNOQZRGOSHPKT-UHFFFAOYSA-N
MW261.34 g/mol
LogP3.43
Rot. Bonds6

About 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol

3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol (PubChem CID 81414336) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
PubChem CID81414336
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)CNc1ccccc1SC(F)F
InChIInChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-5-3-4-6-10(9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3
InChIKeyRPNOQZRGOSHPKT-UHFFFAOYSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol
CID 81414271
N-[2-(difluoromethylsulfanyl)phenyl]-3,3-dimethylbutanamide
CID 52896199
2-(difluoromethylsulfanyl)-N-(4,4,4-trifluorobutyl)aniline
CID 115513442
1-[2-(difluoromethylsulfanyl)phenyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111473399
3-(2-bromoanilino)-2,2-dimethylpropan-1-ol
CID 81414093
3-(2-ethylanilino)-2,2-dimethylpropan-1-ol
CID 81414834
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
N-[2-[2-(difluoromethylsulfanyl)anilino]ethyl]acetamide
CID 107529067
N-(2-tert-butylsulfonylethyl)-2-(difluoromethylsulfanyl)aniline
CID 106722976
2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
CID 43095111
methyl 4-[2-(difluoromethylsulfanyl)anilino]butanoate
CID 43377840
N-[(E)-3-chloroprop-2-enyl]-2-(difluoromethylsulfanyl)aniline
CID 107899594

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol (CID 81414336) is 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol is CC(C)(CO)CNc1ccccc1SC(F)F.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
The InChIKey is RPNOQZRGOSHPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-12(2,8-16)7-15-9-5-3-4-6-10(9)17-11(13)14/h3-6,11,15-16H,7-8H2,1-2H3.
What are the key properties of 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol?
3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol has a molecular weight of 261.34 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)anilino]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 81414336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).