1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

C15H21F2NO2S — CID 107267622

IUPAC1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCCOc1cc(CNCC2(SC)CC2)ccc1OC(F)F
InChIInChI=1S/C15H21F2NO2S/c1-3-19-13-8-11(4-5-12(13)20-14(16)17)9-18-10-15(21-2)6-7-15/h4-5,8,14,18H,3,6-7,9-10H2,1-2H3
InChIKeyWXEHURAEMFXORE-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.67
Rot. Bonds9

About 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine

1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (PubChem CID 107267622) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
PubChem CID107267622
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC Name1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
SMILESCCOc1cc(CNCC2(SC)CC2)ccc1OC(F)F
InChIInChI=1S/C15H21F2NO2S/c1-3-19-13-8-11(4-5-12(13)20-14(16)17)9-18-10-15(21-2)6-7-15/h4-5,8,14,18H,3,6-7,9-10H2,1-2H3
InChIKeyWXEHURAEMFXORE-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
1-(3-ethoxy-4-methoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107267051
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(3-methyloxetan-3-yl)methyl]methanamine
CID 78957879
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-methylcyclopropan-1-amine
CID 115635143
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594079
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
CID 114615687
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
2-cyclobutyl-N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]ethanamine
CID 115690084
1-cyclopropyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanol
CID 63294117
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The IUPAC name of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine (CID 107267622) is 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine.
What is the SMILES notation for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The canonical SMILES for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is CCOc1cc(CNCC2(SC)CC2)ccc1OC(F)F.
What is the InChIKey of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
The InChIKey is WXEHURAEMFXORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-3-19-13-8-11(4-5-12(13)20-14(16)17)9-18-10-15(21-2)6-7-15/h4-5,8,14,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine?
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine has a molecular weight of 317.40 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine is sourced from PubChem (CID 107267622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).