N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

C13H19F2NS — CID 113261034

IUPACN-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NS/c1-9(17-3)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyZHNCCDBMESDMGV-UHFFFAOYSA-N
MW259.37 g/mol
LogP3.76
Rot. Bonds6

About N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine

N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (PubChem CID 113261034) has the molecular formula C13H19F2NS and a molecular weight of 259.37 g/mol. Its IUPAC name is N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
PubChem CID113261034
Molecular FormulaC13H19F2NS
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC NameN-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
SMILESCSC(C)CCNC(C)c1ccc(F)cc1F
InChIInChI=1S/C13H19F2NS/c1-9(17-3)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyZHNCCDBMESDMGV-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,3-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 103924762
N-[1-(2,5-dichlorophenyl)ethyl]-3-methylsulfanylbutan-1-amine
CID 113493904
1-(2,4-difluorophenyl)-N-(2-methoxyethyl)ethanamine
CID 43177273
N-[1-(2,4-difluorophenyl)ethyl]but-3-en-1-amine
CID 115899500
(2S)-1-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082006
1-(2,4-difluorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 43221741
(2R)-1-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]propan-2-ol
CID 93082005
4-[1-(2,4-difluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 66092240
1-(2,4-difluorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]ethanamine
CID 43680818
1-(2,5-difluorophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63983699
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97358724
N-[1-(4-bromo-2-fluorophenyl)ethyl]-3-methylbutan-1-amine
CID 82961496

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The IUPAC name of N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine (CID 113261034) is N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is CSC(C)CCNC(C)c1ccc(F)cc1F.
What is the InChIKey of N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
The InChIKey is ZHNCCDBMESDMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NS/c1-9(17-3)6-7-16-10(2)12-5-4-11(14)8-13(12)15/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine?
N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine has a molecular weight of 259.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluorophenyl)ethyl]-3-methylsulfanylbutan-1-amine is sourced from PubChem (CID 113261034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).