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

C14H21F2NS — CID 113243609

IUPACN-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1cccc(F)c1F)SC
InChIInChI=1S/C14H21F2NS/c1-4-14(5-2,18-3)10-17-9-11-7-6-8-12(15)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyRCQNHNSPKYSSOB-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.98
Rot. Bonds7

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

N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (PubChem CID 113243609) has the molecular formula C14H21F2NS and a molecular weight of 273.39 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
PubChem CID113243609
Molecular FormulaC14H21F2NS
Molecular Weight273.39 g/mol
Exact Mass273.14
IUPAC NameN-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
SMILESCCC(CC)(CNCc1cccc(F)c1F)SC
InChIInChI=1S/C14H21F2NS/c1-4-14(5-2,18-3)10-17-9-11-7-6-8-12(15)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3
InChIKeyRCQNHNSPKYSSOB-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-N-[(2-fluorophenyl)methyl]-2-methylsulfanylbutan-1-amine
CID 103702098
2-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]-6-fluorophenol
CID 103948928
3-[[(2-ethyl-2-methylsulfanylbutyl)amino]methyl]benzene-1,2-diol
CID 113357920
2-ethyl-N-(1H-indol-4-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 103702107
N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103702078
N-[(2,3-difluorophenyl)methyl]-3-methylpentan-3-amine
CID 115630727
N-[(2,3-difluorophenyl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 113434288
2-ethyl-2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 103702186
N-[1-(2,6-difluorophenyl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103711309
N'-[(2,3-difluorophenyl)methyl]-N-propylpropane-1,3-diamine
CID 113410212
2-ethyl-N-(furan-2-ylmethyl)-2-methylsulfanylbutan-1-amine
CID 115656634
N-[(2,3-difluorophenyl)methyl]-1-phenylmethanamine
CID 43424966

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine (CID 113243609) is N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is CCC(CC)(CNCc1cccc(F)c1F)SC.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
The InChIKey is RCQNHNSPKYSSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NS/c1-4-14(5-2,18-3)10-17-9-11-7-6-8-12(15)13(11)16/h6-8,17H,4-5,9-10H2,1-3H3.
What are the key properties of N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine?
N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine has a molecular weight of 273.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-2-ethyl-2-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113243609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).