[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine

C10H13F2NOS — CID 63808183

IUPAC[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
SMILESCOCCSc1c(F)cc(CN)cc1F
InChIInChI=1S/C10H13F2NOS/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3,6,13H2,1H3
InChIKeyWPQPJFZSMIFASS-UHFFFAOYSA-N
MW233.28 g/mol
LogP2.16
Rot. Bonds5

About [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine

[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine (PubChem CID 63808183) has the molecular formula C10H13F2NOS and a molecular weight of 233.28 g/mol. Its IUPAC name is [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine.

Molecular Properties

Compound Name[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
PubChem CID63808183
Molecular FormulaC10H13F2NOS
Molecular Weight233.28 g/mol
Exact Mass233.07
IUPAC Name[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
SMILESCOCCSc1c(F)cc(CN)cc1F
InChIInChI=1S/C10H13F2NOS/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3,6,13H2,1H3
InChIKeyWPQPJFZSMIFASS-UHFFFAOYSA-N
XLogP2.16
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
(3,5-difluoro-4-methylsulfanylphenyl)methanamine
CID 63814041
3,5-difluoro-4-(2-methoxyethylsulfanyl)benzenecarboximidamide
CID 81293387
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
(3,5-difluoro-4-propan-2-ylsulfanylphenyl)methanamine
CID 63808591
[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
CID 104647126
N-[[3,5-difluoro-4-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761884
(5-fluoro-6-methoxy-3-pyridinyl)methanamine
CID 58258904
2-(4-ethylsulfanyl-3,5-difluorophenyl)ethanamine
CID 63835465
4-fluoro-5-iodo-2-(2-methoxyethylsulfanyl)aniline
CID 66101554
(3-fluoro-5-iodo-4-methoxyphenyl)methanamine
CID 171010748
(3,5-difluoro-4-propylsulfanylphenyl)methanol
CID 63814984

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine?
The IUPAC name of [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine (CID 63808183) is [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine.
What is the SMILES notation for [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine?
The canonical SMILES for [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine is COCCSc1c(F)cc(CN)cc1F.
What is the InChIKey of [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine?
The InChIKey is WPQPJFZSMIFASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NOS/c1-14-2-3-15-10-8(11)4-7(6-13)5-9(10)12/h4-5H,2-3,6,13H2,1H3.
What are the key properties of [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine?
[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine has a molecular weight of 233.28 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine is sourced from PubChem (CID 63808183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).