3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol

C14H22FNO2S — CID 107772252

IUPAC3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCOCCNCc1ccc(SC(C)C(C)O)c(F)c1
InChIInChI=1S/C14H22FNO2S/c1-10(17)11(2)19-14-5-4-12(8-13(14)15)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3
InChIKeyPDVJKDZWTYCDBE-UHFFFAOYSA-N
MW287.40 g/mol
LogP2.42
Rot. Bonds8

About 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol

3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol (PubChem CID 107772252) has the molecular formula C14H22FNO2S and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
PubChem CID107772252
Molecular FormulaC14H22FNO2S
Molecular Weight287.40 g/mol
Exact Mass287.14
IUPAC Name3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
SMILESCOCCNCc1ccc(SC(C)C(C)O)c(F)c1
InChIInChI=1S/C14H22FNO2S/c1-10(17)11(2)19-14-5-4-12(8-13(14)15)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3
InChIKeyPDVJKDZWTYCDBE-UHFFFAOYSA-N
XLogP2.42
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-[[3-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761609
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 107761505
3-[5-bromo-2-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772227
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
CID 63806055
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060724
2-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]butanamide
CID 107689312

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The IUPAC name of 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol (CID 107772252) is 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol.
What is the SMILES notation for 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The canonical SMILES for 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol is COCCNCc1ccc(SC(C)C(C)O)c(F)c1.
What is the InChIKey of 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
The InChIKey is PDVJKDZWTYCDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO2S/c1-10(17)11(2)19-14-5-4-12(8-13(14)15)9-16-6-7-18-3/h4-5,8,10-11,16-17H,6-7,9H2,1-3H3.
What are the key properties of 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol?
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol has a molecular weight of 287.40 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol is sourced from PubChem (CID 107772252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).