N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine

C15H21F2NO2S — CID 169149475

IUPACN-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCNCC2CC2)cc(SC(F)F)c1OC
InChIInChI=1S/C15H21F2NO2S/c1-19-12-7-11(5-6-18-9-10-3-4-10)8-13(14(12)20-2)21-15(16)17/h7-8,10,15,18H,3-6,9H2,1-2H3
InChIKeyGQZWHCOIHSULDG-UHFFFAOYSA-N
MW317.40 g/mol
LogP3.56
Rot. Bonds9

About N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine

N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine (PubChem CID 169149475) has the molecular formula C15H21F2NO2S and a molecular weight of 317.40 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
PubChem CID169149475
Molecular FormulaC15H21F2NO2S
Molecular Weight317.40 g/mol
Exact Mass317.13
IUPAC NameN-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine
SMILESCOc1cc(CCNCC2CC2)cc(SC(F)F)c1OC
InChIInChI=1S/C15H21F2NO2S/c1-19-12-7-11(5-6-18-9-10-3-4-10)8-13(14(12)20-2)21-15(16)17/h7-8,10,15,18H,3-6,9H2,1-2H3
InChIKeyGQZWHCOIHSULDG-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine (CID 169149475) is N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine is COc1cc(CCNCC2CC2)cc(SC(F)F)c1OC.
What is the InChIKey of N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
The InChIKey is GQZWHCOIHSULDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO2S/c1-19-12-7-11(5-6-18-9-10-3-4-10)8-13(14(12)20-2)21-15(16)17/h7-8,10,15,18H,3-6,9H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine?
N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine has a molecular weight of 317.40 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2-[3-(difluoromethylsulfanyl)-4,5-dimethoxyphenyl]ethanamine is sourced from PubChem (CID 169149475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).