N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine

C12H18FNS — CID 106534100

IUPACN-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)cc(SC(C)C)c1
InChIInChI=1S/C12H18FNS/c1-4-14-8-10-5-11(13)7-12(6-10)15-9(2)3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyYOMIWKJZKZEVSB-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.44
Rot. Bonds5

About N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine

N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine (PubChem CID 106534100) has the molecular formula C12H18FNS and a molecular weight of 227.35 g/mol. Its IUPAC name is N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
PubChem CID106534100
Molecular FormulaC12H18FNS
Molecular Weight227.35 g/mol
Exact Mass227.11
IUPAC NameN-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine
SMILESCCNCc1cc(F)cc(SC(C)C)c1
InChIInChI=1S/C12H18FNS/c1-4-14-8-10-5-11(13)7-12(6-10)15-9(2)3/h5-7,9,14H,4,8H2,1-3H3
InChIKeyYOMIWKJZKZEVSB-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-fluoro-5-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 106533997
N-[[3-fluoro-5-(2-methoxyphenyl)sulfanylphenyl]methyl]ethanamine
CID 106534180
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]ethanamine
CID 63808238
N-[[3-(3,4-dichlorophenyl)sulfanyl-5-fluorophenyl]methyl]ethanamine
CID 106534223
N-[[3-fluoro-5-(4,5,6-trimethylpyrimidin-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106534219
N-[[3-fluoro-5-(1-methylimidazol-2-yl)sulfanylphenyl]methyl]ethanamine
CID 106533962
N-[(3-butan-2-ylsulfanyl-5-fluorophenyl)methyl]cyclopropanamine
CID 106533935
3-(ethylaminomethyl)-5-fluoro-N-methyl-N-(4-methylpentan-2-yl)aniline
CID 106532725
3-[4-(ethylaminomethyl)-2,6-difluorophenyl]sulfanylbutan-2-ol
CID 107772210
N-[[3-fluoro-5-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]ethanamine
CID 106534270
3-fluoro-5-propan-2-ylsulfanylbenzaldehyde
CID 106533633
N-[[3-(1,3-benzothiazol-2-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 106533950

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine (CID 106534100) is N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine is CCNCc1cc(F)cc(SC(C)C)c1.
What is the InChIKey of N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine?
The InChIKey is YOMIWKJZKZEVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNS/c1-4-14-8-10-5-11(13)7-12(6-10)15-9(2)3/h5-7,9,14H,4,8H2,1-3H3.
What are the key properties of N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine?
N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine has a molecular weight of 227.35 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-5-propan-2-ylsulfanylphenyl)methyl]ethanamine is sourced from PubChem (CID 106534100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).