(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine

C12H16FNO — CID 171230255

IUPAC(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(F)cccc1OC
InChIInChI=1S/C12H16FNO/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3/h4-6,10H,1,7,14H2,2-3H3/t10-/m0/s1
InChIKeySNWZZNGQJDZGDT-JTQLQIEISA-N
MW209.26 g/mol
LogP2.80
Rot. Bonds4

About (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine

(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine (PubChem CID 171230255) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
PubChem CID171230255
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1c(F)cccc1OC
InChIInChI=1S/C12H16FNO/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3/h4-6,10H,1,7,14H2,2-3H3/t10-/m0/s1
InChIKeySNWZZNGQJDZGDT-JTQLQIEISA-N
XLogP2.80
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.26
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-6-methoxyphenyl)-4-methylpent-4-en-1-amine
CID 114475528
methyl (3R)-3-amino-3-(2-fluoro-6-methoxyphenyl)propanoate
CID 171249964
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1S)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethanamine;hydrochloride
CID 171210621
(1S)-1-(2-fluoro-6-methoxyphenyl)propane-1,3-diamine
CID 171230221
(1S)-1-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171230236
(1S)-1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
CID 171227347
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
(1S)-1-(2-methoxynaphthalen-1-yl)-3-methylbut-3-en-1-amine
CID 171232576
1-(2-fluoro-6-methoxyphenyl)-2-phenylethanamine
CID 65434992

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine (CID 171230255) is (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1c(F)cccc1OC.
What is the InChIKey of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine?
The InChIKey is SNWZZNGQJDZGDT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16FNO/c1-8(2)7-10(14)12-9(13)5-4-6-11(12)15-3/h4-6,10H,1,7,14H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine?
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine has a molecular weight of 209.26 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 171230255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).