4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol

C14H21F2NOS — CID 64821724

IUPAC4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc(F)cc1F
InChIInChI=1S/C14H21F2NOS/c1-3-7-17-14(2,10-18)6-8-19-13-5-4-11(15)9-12(13)16/h4-5,9,17-18H,3,6-8,10H2,1-2H3
InChIKeyKOIQSKZNOVAANS-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.20
Rot. Bonds8

About 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol

4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol (PubChem CID 64821724) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
PubChem CID64821724
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC Name4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol
SMILESCCCNC(C)(CO)CCSc1ccc(F)cc1F
InChIInChI=1S/C14H21F2NOS/c1-3-7-17-14(2,10-18)6-8-19-13-5-4-11(15)9-12(13)16/h4-5,9,17-18H,3,6-8,10H2,1-2H3
InChIKeyKOIQSKZNOVAANS-UHFFFAOYSA-N
XLogP3.20
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylhexan-1-ol
CID 64820158
N-[2-(2,4-difluorophenyl)sulfanylethyl]propan-1-amine
CID 61385821
4-(2,5-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64807866
4-(2,4-difluorophenyl)sulfanyl-2,2-dimethylbutanoic acid
CID 65253692
4-(2,4-difluorophenyl)sulfanyl-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062416
3-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 64821726
6-(2,4-dimethylphenyl)sulfanyl-2-methyl-2-(propylamino)hexan-1-ol
CID 64806590
4-(2,4-difluorophenyl)sulfanyl-2-(ethylamino)-2-methylpentan-1-ol
CID 64820392
4-(2,4-difluorophenyl)sulfanyl-2-(propylamino)butanoic acid
CID 63033743
5-(4-chlorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64821527
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propylamino)butan-1-ol
CID 115479504
2-methyl-2-(propylamino)-4-propylsulfanylbutan-1-ol
CID 64818839

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The IUPAC name of 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol (CID 64821724) is 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The canonical SMILES for 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol is CCCNC(C)(CO)CCSc1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
The InChIKey is KOIQSKZNOVAANS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-3-7-17-14(2,10-18)6-8-19-13-5-4-11(15)9-12(13)16/h4-5,9,17-18H,3,6-8,10H2,1-2H3.
What are the key properties of 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol?
4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol has a molecular weight of 289.39 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)butan-1-ol is sourced from PubChem (CID 64821724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).