1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine

C12H18FNS — CID 106533694

IUPAC1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine
SMILESCNCc1cc(F)cc(SC(C)(C)C)c1
InChIInChI=1S/C12H18FNS/c1-12(2,3)15-11-6-9(8-14-4)5-10(13)7-11/h5-7,14H,8H2,1-4H3
InChIKeyAIDMHRSBRIANIA-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.44
Rot. Bonds3

About 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine

1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine (PubChem CID 106533694) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine
PubChem CID106533694
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine
SMILESCNCc1cc(F)cc(SC(C)(C)C)c1
InChIInChI=1S/C12H18FNS/c1-12(2,3)15-11-6-9(8-14-4)5-10(13)7-11/h5-7,14H,8H2,1-4H3
InChIKeyAIDMHRSBRIANIA-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethylethanamine
CID 106533807
1-(4-tert-butylsulfanylphenyl)-N-methylmethanamine
CID 63806587
5-[3-fluoro-5-(methylaminomethyl)phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 106533724
1-(3-fluorophenyl)-N-methylmethanamine;methane
CID 144941396
N,N-diethyl-3-fluoro-5-(methylaminomethyl)aniline
CID 106530735
1-(3,5-ditert-butylphenyl)-N-methylmethanamine
CID 59420108
1-(4-ethylsulfanyl-3,5-difluorophenyl)-N-methylmethanamine
CID 63805016
1-[3-[(4-fluorophenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 66356452
methyl 2-[3-fluoro-5-(methylaminomethyl)phenyl]acetate
CID 162750314
1-[3-[(5-fluoro-3-pyridinyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114084753
1-[3-(2-tert-butylsulfonylethoxy)-5-fluorophenyl]-N-methylmethanamine
CID 106722549
3-fluoro-N-methyl-5-(methylaminomethyl)-N-propylaniline
CID 106530783

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine?
The IUPAC name of 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine (CID 106533694) is 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine.
What is the SMILES notation for 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine?
The canonical SMILES for 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine is CNCc1cc(F)cc(SC(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine?
The InChIKey is AIDMHRSBRIANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-12(2,3)15-11-6-9(8-14-4)5-10(13)7-11/h5-7,14H,8H2,1-4H3.
What are the key properties of 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine?
1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine has a molecular weight of 227.35 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylsulfanyl-5-fluorophenyl)-N-methylmethanamine is sourced from PubChem (CID 106533694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).