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

C13H19F2NOS — CID 64819699

IUPAC4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-9(2)16-10(8-17)5-6-18-11-3-4-12(14)13(15)7-11/h3-4,7,9-10,16-17H,5-6,8H2,1-2H3
InChIKeyMOAUSZTYXBDMJZ-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.81
Rot. Bonds7

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

4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol (PubChem CID 64819699) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
PubChem CID64819699
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(CO)CCSc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-9(2)16-10(8-17)5-6-18-11-3-4-12(14)13(15)7-11/h3-4,7,9-10,16-17H,5-6,8H2,1-2H3
InChIKeyMOAUSZTYXBDMJZ-UHFFFAOYSA-N
XLogP2.81
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

2-(propan-2-ylamino)-4-(4-propan-2-ylphenyl)sulfanylbutan-1-ol
CID 64806796
2-(3,4-difluorophenyl)sulfanylethanol
CID 43392369
5-(3,4-difluorophenyl)sulfanylpentan-2-amine
CID 64615787
3-(3,4-difluorophenyl)sulfanyl-N-(1-hydroxy-3-methylbutan-2-yl)propanamide
CID 79253214
4-(2,5-difluorophenoxy)-2-(propan-2-ylamino)butan-1-ol
CID 64809311
(2R)-2-[[2-(3,4-difluorophenyl)sulfanylacetyl]amino]propanoic acid
CID 54990911
3-(3,4-difluorophenyl)sulfanyl-N-methylpropan-1-amine
CID 61385791
4-[(5-bromo-2-pyridinyl)sulfanyl]-2-(propan-2-ylamino)butan-1-ol
CID 64820871
2-amino-4-(3,4-difluorophenyl)sulfanylbutanamide
CID 63033564
4-[3-(3,4-difluorophenyl)sulfanylpropanoylamino]-2-methylbutanoic acid
CID 80537049
2-(3,4-difluorophenyl)sulfanyl-N-methylacetamide
CID 60665693
1-(3,4-difluorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64614516

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol (CID 64819699) is 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(CO)CCSc1ccc(F)c(F)c1.
What is the InChIKey of 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is MOAUSZTYXBDMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-9(2)16-10(8-17)5-6-18-11-3-4-12(14)13(15)7-11/h3-4,7,9-10,16-17H,5-6,8H2,1-2H3.
What are the key properties of 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol?
4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 275.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorophenyl)sulfanyl-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 64819699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).