1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

C17H19F2NS — CID 64664438

IUPAC1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SCc2ccc(F)cc2F)c1
InChIInChI=1S/C17H19F2NS/c1-3-20-12(2)13-5-4-6-16(9-13)21-11-14-7-8-15(18)10-17(14)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyGVZKCSPVGIKNBK-UHFFFAOYSA-N
MW307.41 g/mol
LogP4.93
Rot. Bonds6

About 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 64664438) has the molecular formula C17H19F2NS and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID64664438
Molecular FormulaC17H19F2NS
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1cccc(SCc2ccc(F)cc2F)c1
InChIInChI=1S/C17H19F2NS/c1-3-20-12(2)13-5-4-6-16(9-13)21-11-14-7-8-15(18)10-17(14)19/h4-10,12,20H,3,11H2,1-2H3
InChIKeyGVZKCSPVGIKNBK-UHFFFAOYSA-N
XLogP4.93
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-[(2-bromo-4-fluorophenyl)methylsulfanyl]phenyl]-N-methylethanamine
CID 64661530
1-[3-[(3,4-dichlorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 64666107
N-ethyl-1-[3-(2-phenylsulfanylethylsulfanyl)phenyl]ethanamine
CID 79205935
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393
1-[4-(2,4-difluorophenyl)sulfanyl-3-fluorophenyl]-N-ethylethanamine
CID 43286578
(1S)-1-(3-chlorophenyl)-N-[(2,4-difluorophenyl)methyl]ethanamine
CID 28649455
1-[3-[(2-chloro-4-fluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 64661930
N-ethyl-1-[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]ethanamine
CID 112644505
1-[3-(2-bromoprop-2-enylsulfanyl)phenyl]-N-ethylethanamine
CID 64663802
(1S)-N-[(2,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81375876
N-ethyl-1-[3-[(1-methylimidazol-2-yl)methylsulfanyl]phenyl]ethanamine
CID 64664020
N-ethyl-1-[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]ethanamine
CID 64665076

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (CID 64664438) is 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1cccc(SCc2ccc(F)cc2F)c1.
What is the InChIKey of 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is GVZKCSPVGIKNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2NS/c1-3-20-12(2)13-5-4-6-16(9-13)21-11-14-7-8-15(18)10-17(14)19/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 307.41 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2,4-difluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 64664438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).