(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine

C12H16FNO — CID 78936140

IUPAC(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine
SMILESC=CC(C)Oc1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C12H16FNO/c1-4-8(2)15-12-7-10(13)5-6-11(12)9(3)14/h4-9H,1,14H2,2-3H3/t8?,9-/m0/s1
InChIKeyBJQCYEAUVGSAIK-GKAPJAKFSA-N
MW209.26 g/mol
LogP2.80
Rot. Bonds4

About (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine

(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine (PubChem CID 78936140) has the molecular formula C12H16FNO and a molecular weight of 209.26 g/mol. Its IUPAC name is (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine
PubChem CID78936140
Molecular FormulaC12H16FNO
Molecular Weight209.26 g/mol
Exact Mass209.12
IUPAC Name(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine
SMILESC=CC(C)Oc1cc(F)ccc1[C@H](C)N
InChIInChI=1S/C12H16FNO/c1-4-8(2)15-12-7-10(13)5-6-11(12)9(3)14/h4-9H,1,14H2,2-3H3/t8?,9-/m0/s1
InChIKeyBJQCYEAUVGSAIK-GKAPJAKFSA-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

(1S)-1-(4-fluoro-2-propan-2-yloxyphenyl)ethanamine
CID 78935870
1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 55282422
(1R)-1-[2-[(3,5-difluorophenyl)methoxy]-4-fluorophenyl]ethanamine
CID 105402600
1-[2-(2,5-difluorophenoxy)phenyl]ethanamine
CID 55168326
2-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-N-carbamoylpropanamide
CID 78935934
1-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]propan-2-ol
CID 63368001
1-(2-chloro-4-fluorophenyl)ethanamine
CID 18542888
2-[2-(1-aminoethyl)-5-fluorophenoxy]-N,N-diethylpropanamide
CID 63065663
2-[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]-N-(2-methylpropyl)propanamide
CID 63368087
methyl 2-but-3-en-2-yloxy-5-fluorobenzoate
CID 170553481
1-[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]-2-methylpropan-2-ol
CID 78935976
2-[2-(1-aminoethyl)-5-fluorophenoxy]acetamide
CID 63066360

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine?
The IUPAC name of (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine (CID 78936140) is (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine.
What is the SMILES notation for (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine?
The canonical SMILES for (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine is C=CC(C)Oc1cc(F)ccc1[C@H](C)N.
What is the InChIKey of (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine?
The InChIKey is BJQCYEAUVGSAIK-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H16FNO/c1-4-8(2)15-12-7-10(13)5-6-11(12)9(3)14/h4-9H,1,14H2,2-3H3/t8?,9-/m0/s1.
What are the key properties of (1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine?
(1S)-1-(2-but-3-en-2-yloxy-4-fluorophenyl)ethanamine 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-but-3-en-2-yloxy-4-fluorophenyl)ethanamine is sourced from PubChem (CID 78936140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).