3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol

C13H19F2NOS — CID 114171865

IUPAC3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCC(F)(F)c1ccccc1
InChIInChI=1S/C13H19F2NOS/c14-13(15,12-5-2-1-3-6-12)11-16-7-10-18-9-4-8-17/h1-3,5-6,16-17H,4,7-11H2
InChIKeyCHYJNZYHQNXXEU-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.48
Rot. Bonds9

About 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 114171865) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
PubChem CID114171865
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol
SMILESOCCCSCCNCC(F)(F)c1ccccc1
InChIInChI=1S/C13H19F2NOS/c14-13(15,12-5-2-1-3-6-12)11-16-7-10-18-9-4-8-17/h1-3,5-6,16-17H,4,7-11H2
InChIKeyCHYJNZYHQNXXEU-UHFFFAOYSA-N
XLogP2.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,2-difluoro-2-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 114187683
3-[2-[[(E)-3-phenylprop-2-enyl]amino]ethylsulfanyl]propan-1-ol
CID 103649041
2-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]phenol
CID 103649053
6-bromo-N-(2,2-difluoro-2-phenylethyl)hexan-1-amine
CID 107844571
3-[(2,2-difluoro-2-phenylethyl)amino]propane-1,2-diol
CID 116789164
N-(2,2-difluoro-2-phenylethyl)-3-methoxypropan-1-amine
CID 116788817
3-[2-(3-hydroxypropylsulfanyl)ethylamino]-2,2-dimethylpropanoic acid
CID 106305628
N-(2,2-difluoro-2-phenylethyl)-N',N'-dimethylethane-1,2-diamine
CID 116788792
N-[2-(3-hydroxypropylsulfanyl)ethyl]-1-phenylmethanesulfonamide
CID 113240021
1-(3-hydroxypropylsulfanyl)-2-phenylpropan-2-ol
CID 66128083
2-[[(2,2-difluoro-2-phenylethyl)amino]methyl]phenol
CID 114332065
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-phenylpropanamide
CID 103767427

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol (CID 114171865) is 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol is OCCCSCCNCC(F)(F)c1ccccc1.
What is the InChIKey of 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is CHYJNZYHQNXXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c14-13(15,12-5-2-1-3-6-12)11-16-7-10-18-9-4-8-17/h1-3,5-6,16-17H,4,7-11H2.
What are the key properties of 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 275.36 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-difluoro-2-phenylethyl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 114171865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).