1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine

C15H14ClF2NS — CID 114792404

IUPAC1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H14ClF2NS/c1-19-8-11-6-13(17)15(14(18)7-11)20-9-10-2-4-12(16)5-3-10/h2-7,19H,8-9H2,1H3
InChIKeyYWDCFMZTDMZJOI-UHFFFAOYSA-N
MW313.80 g/mol
LogP4.63
Rot. Bonds5

About 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine

1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 114792404) has the molecular formula C15H14ClF2NS and a molecular weight of 313.80 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID114792404
Molecular FormulaC15H14ClF2NS
Molecular Weight313.80 g/mol
Exact Mass313.05
IUPAC Name1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C15H14ClF2NS/c1-19-8-11-6-13(17)15(14(18)7-11)20-9-10-2-4-12(16)5-3-10/h2-7,19H,8-9H2,1H3
InChIKeyYWDCFMZTDMZJOI-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.80
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-ethylsulfanyl-3,5-difluorophenyl)-N-methylmethanamine
CID 63805016
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzoic acid
CID 114790147
4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorobenzenecarboximidamide
CID 114790509
1-[4-(4-chlorophenyl)phenyl]-N-methylmethanamine
CID 11424756
1-[4-[(4-chlorophenyl)methoxy]-3-fluorophenyl]-N-methylmethanamine
CID 107686447
1-[3,5-difluoro-4-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855448
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
1-[4-(3,5-dichlorophenoxy)-3-fluorophenyl]-N-methylmethanamine
CID 43622080
1-[4-(2,4-dimethylphenyl)sulfanyl-3,5-difluorophenyl]-N-methylmethanamine
CID 63804561
4-[(3,4-dichlorophenyl)methylsulfanyl]-3,5-difluoroaniline
CID 63462164
1-chloro-4-[(3-fluorophenyl)sulfanylmethyl]benzene
CID 91657412
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine (CID 114792404) is 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine is CNCc1cc(F)c(SCc2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is YWDCFMZTDMZJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2NS/c1-19-8-11-6-13(17)15(14(18)7-11)20-9-10-2-4-12(16)5-3-10/h2-7,19H,8-9H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 313.80 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methylsulfanyl]-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 114792404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).