N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

C12H17F2NS — CID 115899776

IUPACN-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NS/c1-3-12(8-16-2)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15H,3,7-8H2,1-2H3
InChIKeyRXYHSKPJHITMKF-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.20
Rot. Bonds6

About N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine

N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (PubChem CID 115899776) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
PubChem CID115899776
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H17F2NS/c1-3-12(8-16-2)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15H,3,7-8H2,1-2H3
InChIKeyRXYHSKPJHITMKF-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900017
3-[(3,5-difluorophenyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 109482085
1-bromo-N-[(3,5-difluorophenyl)methyl]pentan-3-amine
CID 105409097
N-[(3-fluoro-4-methoxyphenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899852
N-[2-(3,5-difluorophenyl)ethyl]pentan-3-amine
CID 62605156
1-(3,5-difluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 105406084
N-[(3,5-difluorophenyl)methyl]octan-4-amine
CID 106023055
N-[(3-chlorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115900016
N-[(5-chloro-2-fluorophenyl)methyl]-1-methylsulfanylbutan-2-amine
CID 115899865
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
N-[(3-chloro-5-fluorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 114453134
1-(3,5-difluorophenyl)-N-methylsulfanylmethanamine
CID 143484731

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine (CID 115899776) is N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is RXYHSKPJHITMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-3-12(8-16-2)15-7-9-4-10(13)6-11(14)5-9/h4-6,12,15H,3,7-8H2,1-2H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine?
N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 245.34 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115899776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).