3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol

C13H19F2NOS — CID 107772210

IUPAC3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
SMILESCCNCc1cc(F)c(SC(C)C(C)O)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-4-16-7-10-5-11(14)13(12(15)6-10)18-9(3)8(2)17/h5-6,8-9,16-17H,4,7H2,1-3H3
InChIKeyKCWVHOZLRSJMDZ-UHFFFAOYSA-N
MW275.36 g/mol
LogP2.94
Rot. Bonds6

About 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol

3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol (PubChem CID 107772210) has the molecular formula C13H19F2NOS and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
PubChem CID107772210
Molecular FormulaC13H19F2NOS
Molecular Weight275.36 g/mol
Exact Mass275.12
IUPAC Name3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
SMILESCCNCc1cc(F)c(SC(C)C(C)O)c(F)c1
InChIInChI=1S/C13H19F2NOS/c1-4-16-7-10-5-11(14)13(12(15)6-10)18-9(3)8(2)17/h5-6,8-9,16-17H,4,7H2,1-3H3
InChIKeyKCWVHOZLRSJMDZ-UHFFFAOYSA-N
XLogP2.94
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
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

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Related Compounds

N-[(3,5-difluoro-4-methylsulfanylphenyl)methyl]ethanamine
CID 63812832
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]ethanamine
CID 107761796
N-[(3,5-difluoro-4-propan-2-yloxyphenyl)methyl]ethanamine
CID 79892242
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505
4-(ethylaminomethyl)-2,6-difluorophenol
CID 79832688
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 106534100
N-[(3,4-difluorophenyl)methyl]ethanamine
CID 24690340
N-[[3,5-difluoro-4-(3-methylphenyl)sulfanylphenyl]methyl]ethanamine
CID 63812673

Frequently Asked Questions

What is the IUPAC name of 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol (CID 107772210) is 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol is CCNCc1cc(F)c(SC(C)C(C)O)c(F)c1.
What is the InChIKey of 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol?
The InChIKey is KCWVHOZLRSJMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NOS/c1-4-16-7-10-5-11(14)13(12(15)6-10)18-9(3)8(2)17/h5-6,8-9,16-17H,4,7H2,1-3H3.
What are the key properties of 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol?
3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol has a molecular weight of 275.36 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).