1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

C14H21F2NS — CID 114222076

IUPAC1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(Cc1c(F)cccc1F)C(C)CSC
InChIInChI=1S/C14H21F2NS/c1-4-17-14(10(2)9-18-3)8-11-12(15)6-5-7-13(11)16/h5-7,10,14,17H,4,8-9H2,1-3H3
InChIKeyHBRNKSQEPUBVPE-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.48
Rot. Bonds7

About 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine

1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 114222076) has the molecular formula C14H21F2NS and a molecular weight of 273.39 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
PubChem CID114222076
Molecular FormulaC14H21F2NS
Molecular Weight273.39 g/mol
Exact Mass273.14
IUPAC Name1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine
SMILESCCNC(Cc1c(F)cccc1F)C(C)CSC
InChIInChI=1S/C14H21F2NS/c1-4-17-14(10(2)9-18-3)8-11-12(15)6-5-7-13(11)16/h5-7,10,14,17H,4,8-9H2,1-3H3
InChIKeyHBRNKSQEPUBVPE-UHFFFAOYSA-N
XLogP3.48
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 ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 114932658
1-butan-2-ylsulfanyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114932103
1-(2-chloro-6-fluorophenyl)-N-ethyl-3-propylhexan-2-amine
CID 82987218
1-(2,6-difluorophenyl)-N-ethyl-3-methylbut-3-en-2-amine
CID 105005647
1-(2,6-difluorophenyl)-N-ethyl-3-phenylpropan-2-amine
CID 114931797
[1-(2,6-difluorophenyl)-3,4-dimethylpentan-2-yl]hydrazine
CID 105342903
[1-(2,6-difluorophenyl)-3-ethylpentan-2-yl]hydrazine
CID 105323976
2-(2,6-difluorophenyl)-N-ethyl-1-pyrimidin-2-ylethanamine
CID 114552816
1-cyclohexylsulfanyl-3-(2,6-difluorophenyl)-N-ethylpropan-2-amine
CID 114932112
1-(2-chloro-6-fluorophenyl)-3-propan-2-ylsulfanyl-N-propylpropan-2-amine
CID 65131448
N-[1-(2,6-difluorophenyl)propan-2-yl]-3-(ethylamino)butanamide
CID 62837413
1-(2,6-difluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 114932249

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine (CID 114222076) is 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is CCNC(Cc1c(F)cccc1F)C(C)CSC.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is HBRNKSQEPUBVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NS/c1-4-17-14(10(2)9-18-3)8-11-12(15)6-5-7-13(11)16/h5-7,10,14,17H,4,8-9H2,1-3H3.
What are the key properties of 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine?
1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 273.39 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-ethyl-3-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 114222076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).