3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol

C13H19F2NOS — CID 64821726

IUPAC3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-9(2)16-13(3,7-17)8-18-12-5-4-10(14)6-11(12)15/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyITKNZYOOUXHFKA-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.81
Rot. Bonds6

About 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol

3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol (PubChem CID 64821726) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol.

Molecular Properties

Compound Name3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
PubChem CID64821726
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
SMILESCC(C)NC(C)(CO)CSc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NOS/c1-9(2)16-13(3,7-17)8-18-12-5-4-10(14)6-11(12)15/h4-6,9,16-17H,7-8H2,1-3H3
InChIKeyITKNZYOOUXHFKA-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
CID 64821724
1-(2,4-difluorophenyl)sulfanyl-2-methylbutan-2-ol
CID 114496170
5-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64810971
6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
3-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64805573
6-(2,5-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64810357
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
CID 64820392
6-(4-fluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64807219
2-methyl-2-(propan-2-ylamino)-3-pyridin-2-ylsulfanylpropan-1-ol
CID 64807637
3-(N-ethyl-3-fluoroanilino)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64827300
3-(N-ethyl-4-fluoroanilino)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64789337
2-methyl-2-(propan-2-ylamino)-3-pyrazin-2-ylsulfanylpropan-1-ol
CID 64806116

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The IUPAC name of 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol (CID 64821726) is 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol.
What is the SMILES notation for 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The canonical SMILES for 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol is CC(C)NC(C)(CO)CSc1ccc(F)cc1F.
What is the InChIKey of 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
The InChIKey is ITKNZYOOUXHFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(2)16-13(3,7-17)8-18-12-5-4-10(14)6-11(12)15/h4-6,9,16-17H,7-8H2,1-3H3.
What are the key properties of 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol?
3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol has a molecular weight of 275.36 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol is sourced from PubChem (CID 64821726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).