N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine

C14H21F2NOS — CID 63806055

IUPACN-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Sc1c(F)cc(CNCCOC)cc1F
InChIInChI=1S/C14H21F2NOS/c1-4-10(2)19-14-12(15)7-11(8-13(14)16)9-17-5-6-18-3/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyVEEVVCZYVIVGJC-UHFFFAOYSA-N
MW289.39 g/mol
LogP3.59
Rot. Bonds8

About N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine

N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine (PubChem CID 63806055) has the molecular formula C14H21F2NOS and a molecular weight of 289.39 g/mol. Its IUPAC name is N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
PubChem CID63806055
Molecular FormulaC14H21F2NOS
Molecular Weight289.39 g/mol
Exact Mass289.13
IUPAC NameN-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine
SMILESCCC(C)Sc1c(F)cc(CNCCOC)cc1F
InChIInChI=1S/C14H21F2NOS/c1-4-10(2)19-14-12(15)7-11(8-13(14)16)9-17-5-6-18-3/h7-8,10,17H,4-6,9H2,1-3H3
InChIKeyVEEVVCZYVIVGJC-UHFFFAOYSA-N
XLogP3.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.39
LogP ≤ 53.59
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-(3-methylbutylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761884
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890
N-[[3-fluoro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761555
N-ethyl-2,6-difluoro-4-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)aniline
CID 63060197
N-[[4-(cyclopentylmethylsulfanyl)-3,5-difluorophenyl]methyl]-2-methoxyethanamine
CID 63814251
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 107772252
N-[[3,5-difluoro-4-(2-methylpentoxy)phenyl]methyl]-2-methoxyethanamine
CID 79884084
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
N-[[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methyl]ethanamine
CID 63807299
N-[(4-butan-2-ylsulfanyl-2-methylphenyl)methyl]-2-methoxyethanamine
CID 63806928
1-[2,6-difluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-3-methoxypropan-2-ol
CID 79884097
3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
CID 107772210

Frequently Asked Questions

What is the IUPAC name of N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine?
The IUPAC name of N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine (CID 63806055) is N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine?
The canonical SMILES for N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine is CCC(C)Sc1c(F)cc(CNCCOC)cc1F.
What is the InChIKey of N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine?
The InChIKey is VEEVVCZYVIVGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NOS/c1-4-10(2)19-14-12(15)7-11(8-13(14)16)9-17-5-6-18-3/h7-8,10,17H,4-6,9H2,1-3H3.
What are the key properties of N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine?
N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine has a molecular weight of 289.39 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butan-2-ylsulfanyl-3,5-difluorophenyl)methyl]-2-methoxyethanamine is sourced from PubChem (CID 63806055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).