2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol

C13H19F2NOS — CID 55238305

IUPAC2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol
SMILESCC(C)(C)NCc1cc(F)c(SCCO)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-13(2,3)16-8-9-6-10(14)12(11(15)7-9)18-5-4-17/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyNERUSHOZKNOYNR-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.94
Rot. Bonds5

About 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol

2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol (PubChem CID 55238305) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol
PubChem CID55238305
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol
SMILESCC(C)(C)NCc1cc(F)c(SCCO)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-13(2,3)16-8-9-6-10(14)12(11(15)7-9)18-5-4-17/h6-7,16-17H,4-5,8H2,1-3H3
InChIKeyNERUSHOZKNOYNR-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-N-[(3,4,5-trifluorophenyl)methyl]propan-2-amine
CID 63051342
4-[(tert-butylamino)methyl]-2,6-difluoro-N,N-dimethylaniline
CID 63060715
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
4-[(tert-butylamino)methyl]-N,N-diethyl-2,6-difluoroaniline
CID 63060506
N-[(3-fluoro-4-propylsulfanylphenyl)methyl]-2-methylpropan-2-amine
CID 63806767
N-[(4-ethylsulfanyl-3-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 63806230
(4-tert-butylsulfanyl-3,5-difluorophenyl)methanol
CID 63813506
2-methyl-2-[(3,4,5-trifluorophenyl)methylamino]propan-1-ol
CID 63050676
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
4-[(tert-butylamino)methyl]-2,6-difluoro-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 63551898
1-(4-ethylsulfanyl-3,5-difluorophenyl)-N-methylmethanamine
CID 63805016
N-[(3,5-difluoro-4-hexoxyphenyl)methyl]-2-methylpropan-2-amine
CID 79883668

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol?
The IUPAC name of 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol (CID 55238305) is 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol.
What is the SMILES notation for 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol?
The canonical SMILES for 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol is CC(C)(C)NCc1cc(F)c(SCCO)c(F)c1.
What is the InChIKey of 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol?
The InChIKey is NERUSHOZKNOYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-13(2,3)16-8-9-6-10(14)12(11(15)7-9)18-5-4-17/h6-7,16-17H,4-5,8H2,1-3H3.
What are the key properties of 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol?
2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol has a molecular weight of 275.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(tert-butylamino)methyl]-2,6-difluorophenyl]sulfanylethanol is sourced from PubChem (CID 55238305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).