1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene

C20H32FNS — CID 142806657

IUPAC1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene
SMILESC=CC(C)C.CNC(CF)C(C)c1ccc(/C(C)=C/SC)cc1
InChIInChI=1S/C15H22FNS.C5H10/c1-11(10-18-4)13-5-7-14(8-6-13)12(2)15(9-16)17-3;1-4-5(2)3/h5-8,10,12,15,17H,9H2,1-4H3;4-5H,1H2,2-3H3/b11-10+;
InChIKeyICSCLQOAVAVYND-ASTDGNLGSA-N
MW337.55 g/mol
LogP5.90
Rot. Bonds7

About 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene

1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene (PubChem CID 142806657) has the molecular formula C20H32FNS and a molecular weight of 337.55 g/mol. Its IUPAC name is 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene.

Molecular Properties

Compound Name1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene
PubChem CID142806657
Molecular FormulaC20H32FNS
Molecular Weight337.55 g/mol
Exact Mass337.22
IUPAC Name1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene
SMILESC=CC(C)C.CNC(CF)C(C)c1ccc(/C(C)=C/SC)cc1
InChIInChI=1S/C15H22FNS.C5H10/c1-11(10-18-4)13-5-7-14(8-6-13)12(2)15(9-16)17-3;1-4-5(2)3/h5-8,10,12,15,17H,9H2,1-4H3;4-5H,1H2,2-3H3/b11-10+;
InChIKeyICSCLQOAVAVYND-ASTDGNLGSA-N
XLogP5.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.55
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-ethylphenyl)-1-fluoro-N-methylbutan-2-amine
CID 134316625
1-fluoro-4-(1-methylsulfanylprop-1-en-2-yl)benzene
CID 123675178
N-methyl-1-(4-methylsulfanylphenyl)but-3-en-1-amine
CID 115815034
N,5-dimethyl-2-pyridin-4-ylhexan-3-amine
CID 66447939
(1S,2R)-1-(methylamino)-2-phenylpropan-1-ol
CID 173329938
1-cyclobutyl-N-methyl-3-pyridin-4-ylbutan-2-amine
CID 103164322
1-[(1E)-1-methylsulfanylbuta-1,3-dien-2-yl]-4-propylbenzene
CID 142266398
butane;1-ethenyl-4-[(E)-1-prop-1-en-2-ylsulfanylprop-1-en-2-yl]benzene
CID 142853948
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
3-methyl-4-(4-methylsulfanylphenyl)pentan-1-amine
CID 83935932
N-[1-(4-prop-1-en-2-ylphenyl)ethylsulfanyl]methanamine
CID 126627547
(E)-4-(4-propan-2-ylphenyl)pent-3-en-2-ol
CID 103971141

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene?
The IUPAC name of 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene (CID 142806657) is 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene.
What is the SMILES notation for 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene?
The canonical SMILES for 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene is C=CC(C)C.CNC(CF)C(C)c1ccc(/C(C)=C/SC)cc1.
What is the InChIKey of 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene?
The InChIKey is ICSCLQOAVAVYND-ASTDGNLGSA-N. The full InChI is InChI=1S/C15H22FNS.C5H10/c1-11(10-18-4)13-5-7-14(8-6-13)12(2)15(9-16)17-3;1-4-5(2)3/h5-8,10,12,15,17H,9H2,1-4H3;4-5H,1H2,2-3H3/b11-10+;.
What are the key properties of 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene?
1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene has a molecular weight of 337.55 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-N-methyl-3-[4-[(E)-1-methylsulfanylprop-1-en-2-yl]phenyl]butan-2-amine;3-methylbut-1-ene is sourced from PubChem (CID 142806657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).