4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol

C13H19F2NO2S — CID 64897808

IUPAC4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2S/c1-2-6-16-10(5-7-17)9-19(18)11-3-4-12(14)13(15)8-11/h3-4,8,10,16-17H,2,5-7,9H2,1H3
InChIKeyUVZSMOAHBHNTBE-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.82
Rot. Bonds8

About 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol

4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol (PubChem CID 64897808) has the molecular formula C13H19F2NO2S and a molecular weight of 291.36 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol
PubChem CID64897808
Molecular FormulaC13H19F2NO2S
Molecular Weight291.36 g/mol
Exact Mass291.11
IUPAC Name4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CS(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO2S/c1-2-6-16-10(5-7-17)9-19(18)11-3-4-12(14)13(15)8-11/h3-4,8,10,16-17H,2,5-7,9H2,1H3
InChIKeyUVZSMOAHBHNTBE-UHFFFAOYSA-N
XLogP1.82
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-3-(propylamino)butan-1-ol
CID 115479207
1-(3,4-difluorophenyl)sulfinyl-3,3-dimethyl-N-propylbutan-2-amine
CID 64650987
4-(3-methoxyphenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64900579
1-(4-chlorophenyl)sulfinyl-N-propylbutan-2-amine
CID 64660006
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
4-(2-nitrophenyl)sulfinyl-3-(propylamino)butan-1-ol
CID 64897816
4-(2,5-difluorophenoxy)-3-(propylamino)butan-1-ol
CID 64898653
1-(3-chloro-4-fluorophenyl)sulfinyl-3-(propylamino)propan-2-ol
CID 115477531
1-(3,4-difluorophenyl)sulfinyl-N,3,3-trimethylbutan-2-amine
CID 64652845
4-(2-fluoro-5-methylphenoxy)-3-(propylamino)butan-1-ol
CID 64898881
3-(methylamino)-4-naphthalen-2-ylsulfinylbutan-1-ol
CID 64898224
1-(3,4-difluorophenyl)sulfinylpentan-2-one
CID 64638301

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The IUPAC name of 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol (CID 64897808) is 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol is CCCNC(CCO)CS(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol?
The InChIKey is UVZSMOAHBHNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO2S/c1-2-6-16-10(5-7-17)9-19(18)11-3-4-12(14)13(15)8-11/h3-4,8,10,16-17H,2,5-7,9H2,1H3.
What are the key properties of 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol?
4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol has a molecular weight of 291.36 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfinyl-3-(propylamino)butan-1-ol is sourced from PubChem (CID 64897808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).