1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol

C14H21F2NO2S — CID 60898445

IUPAC1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNc1ccccc1SC(F)F
InChIInChI=1S/C14H21F2NO2S/c1-10(2)8-19-9-11(18)7-17-12-5-3-4-6-13(12)20-14(15)16/h3-6,10-11,14,17-18H,7-9H2,1-2H3
InChIKeyCIXOQCPHLQRRJK-UHFFFAOYSA-N
MW305.39 g/mol
LogP3.45
Rot. Bonds9

About 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol

1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 60898445) has the molecular formula C14H21F2NO2S and a molecular weight of 305.39 g/mol. Its IUPAC name is 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID60898445
Molecular FormulaC14H21F2NO2S
Molecular Weight305.39 g/mol
Exact Mass305.13
IUPAC Name1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol
SMILESCC(C)COCC(O)CNc1ccccc1SC(F)F
InChIInChI=1S/C14H21F2NO2S/c1-10(2)8-19-9-11(18)7-17-12-5-3-4-6-13(12)20-14(15)16/h3-6,10-11,14,17-18H,7-9H2,1-2H3
InChIKeyCIXOQCPHLQRRJK-UHFFFAOYSA-N
XLogP3.45
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfanyl)-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451258
1-(2-methylpropoxy)-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 60898806
2-(difluoromethylsulfanyl)-N-(2-methylpentyl)aniline
CID 43095111
1-(2,4-dibromoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 54953370
1-(2,6-dimethylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 55061574
2-[2-(difluoromethylsulfanyl)anilino]-1-(2-fluorophenyl)ethanol
CID 60899021
1-(2-chloro-5-iodoanilino)-3-(2-methylpropoxy)propan-2-ol
CID 114259977
1-(2-chlorophenyl)-2-[2-(difluoromethylsulfanyl)anilino]ethanol
CID 60896352
1-(2-bromo-4-methylanilino)-3-(2-methylpropoxy)propan-2-ol
CID 60898402
1-[(2,5-dimethylpyrrol-1-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 79101367
1-butoxy-3-[2-[(3-butoxy-2-hydroxypropyl)amino]anilino]propan-2-ol
CID 155231393
1-cyclopentyloxy-3-(2-methylsulfanylanilino)propan-2-ol
CID 107644598

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol (CID 60898445) is 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol is CC(C)COCC(O)CNc1ccccc1SC(F)F.
What is the InChIKey of 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is CIXOQCPHLQRRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO2S/c1-10(2)8-19-9-11(18)7-17-12-5-3-4-6-13(12)20-14(15)16/h3-6,10-11,14,17-18H,7-9H2,1-2H3.
What are the key properties of 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol?
1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 305.39 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethylsulfanyl)anilino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 60898445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).