N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine

C13H20FNS — CID 63806400

IUPACN-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
SMILESCCNCc1cc(F)ccc1SC(C)CC
InChIInChI=1S/C13H20FNS/c1-4-10(3)16-13-7-6-12(14)8-11(13)9-15-5-2/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyKYDBAIRDBDXWDX-UHFFFAOYSA-N
MW241.37 g/mol
LogP3.83
Rot. Bonds6

About N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine

N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine (PubChem CID 63806400) has the molecular formula C13H20FNS and a molecular weight of 241.37 g/mol. Its IUPAC name is N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
PubChem CID63806400
Molecular FormulaC13H20FNS
Molecular Weight241.37 g/mol
Exact Mass241.13
IUPAC NameN-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine
SMILESCCNCc1cc(F)ccc1SC(C)CC
InChIInChI=1S/C13H20FNS/c1-4-10(3)16-13-7-6-12(14)8-11(13)9-15-5-2/h6-8,10,15H,4-5,9H2,1-3H3
InChIKeyKYDBAIRDBDXWDX-UHFFFAOYSA-N
XLogP3.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-butan-2-ylsulfanyl-5-fluorobenzoic acid
CID 63674866
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
(1R)-1-(2-butan-2-ylsulfanyl-5-fluorophenyl)ethanol
CID 63813206
N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 63049129
N-[(2-butan-2-ylsulfanyl-5-methylphenyl)methyl]propan-1-amine
CID 114055385
2-[2-(ethylaminomethyl)-4-fluoro-N-methylanilino]propan-1-ol
CID 113426132
2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102
N-[[2-(cyclopentylmethylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63814545
N-[[5-fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63808250
N-[[5-fluoro-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methyl]ethanamine
CID 63807872
3-(ethylaminomethyl)-4-propan-2-ylsulfanylaniline
CID 142779965
tert-butyl 2-[2-(ethylaminomethyl)-4-fluorophenyl]sulfanylacetate
CID 116687775

Frequently Asked Questions

What is the IUPAC name of N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine?
The IUPAC name of N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine (CID 63806400) is N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine is CCNCc1cc(F)ccc1SC(C)CC.
What is the InChIKey of N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine?
The InChIKey is KYDBAIRDBDXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNS/c1-4-10(3)16-13-7-6-12(14)8-11(13)9-15-5-2/h6-8,10,15H,4-5,9H2,1-3H3.
What are the key properties of N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine?
N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine has a molecular weight of 241.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butan-2-ylsulfanyl-5-fluorophenyl)methyl]ethanamine is sourced from PubChem (CID 63806400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).