3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol

C13H19F2NOS — CID 114370299

IUPAC3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(N)C(CO)Sc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NOS/c1-13(2,3)12(16)11(7-17)18-10-6-8(14)4-5-9(10)15/h4-6,11-12,17H,7,16H2,1-3H3
InChIKeyGOLXOKCSYHRKED-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.79
Rot. Bonds4

About 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol

3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol (PubChem CID 114370299) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol
PubChem CID114370299
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(N)C(CO)Sc1cc(F)ccc1F
InChIInChI=1S/C13H19F2NOS/c1-13(2,3)12(16)11(7-17)18-10-6-8(14)4-5-9(10)15/h4-6,11-12,17H,7,16H2,1-3H3
InChIKeyGOLXOKCSYHRKED-UHFFFAOYSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-difluorophenyl)sulfanyl-2-methylpropan-1-ol
CID 115870910
2-(2,5-difluorophenyl)sulfanylpropanoic acid
CID 16772336
2-(2,5-difluorophenyl)sulfanyl-3-methylbutanehydrazide
CID 55215053
1-(2,4-difluorophenyl)-2,2-dimethylpropan-1-amine
CID 43197752
4-(2,5-difluorophenyl)sulfanyl-2-methyl-2-(propylamino)pentan-1-ol
CID 64807866
2-[(2,5-difluorophenyl)disulfanyl]-1,4-difluorobenzene
CID 22351785
(1S,3S)-3-amino-1-(2,4-difluorophenyl)-4,4-dimethylpentan-1-ol
CID 171237054
3-amino-1-(2,5-difluorophenyl)-4,4-dimethylpentan-2-one
CID 116611396
(3S)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131266456
(3R)-3-amino-3-(2,5-difluorophenyl)-2,2-difluoropropan-1-ol
CID 131518371
2-(2,5-difluorophenyl)sulfanylpentanoic acid
CID 83037818
2-(2,5-difluorophenyl)sulfanyl-1-(4-methylphenyl)propan-1-amine
CID 64648296

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol (CID 114370299) is 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol is CC(C)(C)C(N)C(CO)Sc1cc(F)ccc1F.
What is the InChIKey of 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol?
The InChIKey is GOLXOKCSYHRKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-13(2,3)12(16)11(7-17)18-10-6-8(14)4-5-9(10)15/h4-6,11-12,17H,7,16H2,1-3H3.
What are the key properties of 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol?
3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol has a molecular weight of 275.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-difluorophenyl)sulfanyl-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114370299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).