N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine

C12H17F2NS — CID 115760935

IUPACN-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNC(C)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NS/c1-8(16-3)7-15-9(2)12-10(13)5-4-6-11(12)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyLJADMFCVVCJTLT-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.37
Rot. Bonds5

About N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine

N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine (PubChem CID 115760935) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
PubChem CID115760935
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC NameN-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
SMILESCSC(C)CNC(C)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NS/c1-8(16-3)7-15-9(2)12-10(13)5-4-6-11(12)14/h4-6,8-9,15H,7H2,1-3H3
InChIKeyLJADMFCVVCJTLT-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2-fluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 115760889
1-[1-(2,6-difluorophenyl)ethylamino]propan-2-ol
CID 43499407
3-[1-(2,6-difluorophenyl)ethylamino]-2-methylpropan-1-ol
CID 65034042
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
N-[1-(2,6-difluorophenyl)ethyl]-2-ethyl-2-methylsulfanylbutan-1-amine
CID 103711309
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylpropan-1-amine
CID 115704747
N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
N-[1-(2,6-difluorophenyl)ethyl]but-3-en-1-amine
CID 115900114
N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743
N-[1-(2,6-difluorophenyl)ethyl]hydroxylamine
CID 82684718
N-[1-(2,6-difluorophenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62636418
(2R)-N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylsulfanylpropan-1-amine
CID 97107440

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The IUPAC name of N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine (CID 115760935) is N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine is CSC(C)CNC(C)c1c(F)cccc1F.
What is the InChIKey of N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine?
The InChIKey is LJADMFCVVCJTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-8(16-3)7-15-9(2)12-10(13)5-4-6-11(12)14/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine?
N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine has a molecular weight of 245.34 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,6-difluorophenyl)ethyl]-2-methylsulfanylpropan-1-amine is sourced from PubChem (CID 115760935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).