1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine

C12H18FNS — CID 60884307

IUPAC1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(SC(C)C)c(F)c1
InChIInChI=1S/C12H18FNS/c1-8(2)15-12-6-5-10(7-11(12)13)9(3)14-4/h5-9,14H,1-4H3
InChIKeyZSWRTFLWOHBWFT-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.61
Rot. Bonds4

About 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine

1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine (PubChem CID 60884307) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
PubChem CID60884307
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC Name1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
SMILESCNC(C)c1ccc(SC(C)C)c(F)c1
InChIInChI=1S/C12H18FNS/c1-8(2)15-12-6-5-10(7-11(12)13)9(3)14-4/h5-9,14H,1-4H3
InChIKeyZSWRTFLWOHBWFT-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-fluoro-4-[1-(methylamino)ethyl]phenyl]sulfanylbutan-1-ol
CID 66138579
N-[1-(3-fluoro-4-propan-2-ylsulfanylphenyl)ethyl]propan-1-amine
CID 60884515
2-fluoro-4-[(1R)-1-(methylamino)ethyl]phenol
CID 29038942
1-[4-(cyclopentylmethylsulfanyl)-3-fluorophenyl]-N-methylethanamine
CID 63119798
1-(4-bromo-3,5-difluorophenyl)-N-methylethanamine
CID 129130089
N-methyl-1-(3-propan-2-ylsulfanylphenyl)ethanamine
CID 64663343
(1S)-1-(3,4-difluoro-5-methoxyphenyl)-N-methylethanamine
CID 130783775
2-fluoro-4-[(1S)-1-(methylamino)ethyl]benzoic acid
CID 131163051
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-propan-2-ylaniline
CID 43284213
1-[3-fluoro-4-(4-methylphenoxy)phenyl]-N-methylethanamine
CID 43285113
1-[4-(4-chlorophenoxy)-3-fluorophenyl]-N-methylethanamine
CID 43285448
1-[3-fluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]-N-methylethanamine
CID 106494705

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine?
The IUPAC name of 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine (CID 60884307) is 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine.
What is the SMILES notation for 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine?
The canonical SMILES for 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine is CNC(C)c1ccc(SC(C)C)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine?
The InChIKey is ZSWRTFLWOHBWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-8(2)15-12-6-5-10(7-11(12)13)9(3)14-4/h5-9,14H,1-4H3.
What are the key properties of 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine?
1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine has a molecular weight of 227.35 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine is sourced from PubChem (CID 60884307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).