N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine

C16H21F2NOS — CID 65295421

IUPACN-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(Nc2ccccc2SC(F)F)C12CCC2
InChIInChI=1S/C16H21F2NOS/c1-2-20-14-10-13(16(14)8-5-9-16)19-11-6-3-4-7-12(11)21-15(17)18/h3-4,6-7,13-15,19H,2,5,8-10H2,1H3
InChIKeyUGJDBOMXYCNBLN-UHFFFAOYSA-N
MW313.41 g/mol
LogP4.76
Rot. Bonds6

About N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine

N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine (PubChem CID 65295421) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine.

Molecular Properties

Compound NameN-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine
PubChem CID65295421
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC NameN-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine
SMILESCCOC1CC(Nc2ccccc2SC(F)F)C12CCC2
InChIInChI=1S/C16H21F2NOS/c1-2-20-14-10-13(16(14)8-5-9-16)19-11-6-3-4-7-12(11)21-15(17)18/h3-4,6-7,13-15,19H,2,5,8-10H2,1H3
InChIKeyUGJDBOMXYCNBLN-UHFFFAOYSA-N
XLogP4.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-N-(2-prop-2-enylsulfanylphenyl)spiro[3.3]heptan-1-amine
CID 65294128
3-ethoxy-N-(2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65295229
3-ethoxy-N-(2-iodophenyl)spiro[3.4]octan-1-amine
CID 64864038
3-ethoxy-N-(3-fluoro-2-methylphenyl)spiro[3.3]heptan-1-amine
CID 65294378
N-(2,3-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295132
N-(2,4-dimethylphenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295516
N-(4-bromo-2,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 107609814
N-(2-bromo-3-chlorophenyl)-3-ethoxyspiro[3.5]nonan-1-amine
CID 103478585
N-(3-ethoxyspiro[3.3]heptan-1-yl)-1H-indazol-7-amine
CID 65295054
3-ethoxy-N-(4-fluoro-2-methylphenyl)spiro[3.4]octan-1-amine
CID 64862895
N-(3,5-difluorophenyl)-3-ethoxyspiro[3.3]heptan-1-amine
CID 65295033
N-(2,6-dichlorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
CID 65468186

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The IUPAC name of N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine (CID 65295421) is N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine.
What is the SMILES notation for N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The canonical SMILES for N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine is CCOC1CC(Nc2ccccc2SC(F)F)C12CCC2.
What is the InChIKey of N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine?
The InChIKey is UGJDBOMXYCNBLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c1-2-20-14-10-13(16(14)8-5-9-16)19-11-6-3-4-7-12(11)21-15(17)18/h3-4,6-7,13-15,19H,2,5,8-10H2,1H3.
What are the key properties of N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine?
N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine has a molecular weight of 313.41 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethylsulfanyl)phenyl]-3-ethoxyspiro[3.3]heptan-1-amine is sourced from PubChem (CID 65295421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).