3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol

C12H17F2NOS — CID 109482085

IUPAC3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NOS/c1-17-8-12(2-3-16)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15-16H,2-3,7-8H2,1H3
InChIKeyVJSLEAPQJSPHNX-UHFFFAOYSA-N
MW261.34 g/mol
LogP2.17
Rot. Bonds7

About 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol

3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol (PubChem CID 109482085) has the molecular formula C12H17F2NOS and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
PubChem CID109482085
Molecular FormulaC12H17F2NOS
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
SMILESCSCC(CCO)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NOS/c1-17-8-12(2-3-16)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15-16H,2-3,7-8H2,1H3
InChIKeyVJSLEAPQJSPHNX-UHFFFAOYSA-N
XLogP2.17
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899776
3-[(3,5-difluorophenyl)methylamino]butan-1-ol
CID 109482032
3-[(4-ethylphenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449651
3-[(1-methylpyrrol-3-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115867991
3-fluoro-5-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]phenol
CID 104879239
1-(3,5-difluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 105406084
1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105409097
N-[(3,5-difluorophenyl)methyl]octan-4-amine
CID 106023055
N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017
3-[(1-methylpyrrol-2-yl)methylamino]-4-methylsulfanylbutan-1-ol
CID 111449623
N-[(3-chloro-5-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 114453134
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol (CID 109482085) is 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol is CSCC(CCO)NCc1cc(F)cc(F)c1.
What is the InChIKey of 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
The InChIKey is VJSLEAPQJSPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NOS/c1-17-8-12(2-3-16)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15-16H,2-3,7-8H2,1H3.
What are the key properties of 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol?
3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol has a molecular weight of 261.34 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 109482085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).