(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine

C11H14FNO — CID 55269234

IUPAC(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(OC)cc1F
InChIInChI=1S/C11H14FNO/c1-3-4-11(13)9-6-5-8(14-2)7-10(9)12/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyLELLCFFFLRQKCL-NSHDSACASA-N
MW195.24 g/mol
LogP2.41
Rot. Bonds4

About (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine

(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine (PubChem CID 55269234) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
PubChem CID55269234
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(OC)cc1F
InChIInChI=1S/C11H14FNO/c1-3-4-11(13)9-6-5-8(14-2)7-10(9)12/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1
InChIKeyLELLCFFFLRQKCL-NSHDSACASA-N
XLogP2.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.41
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

(1R)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine;hydrochloride
CID 171200072
1-(2-fluoro-4-methoxyphenyl)but-3-enylhydrazine
CID 105256934
(1S)-1-(2-fluoro-4-methoxyphenyl)propane-1,3-diamine
CID 171219591
2-amino-2-(2-fluoro-4-methoxyphenyl)ethanol
CID 55272766
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine
CID 95009988
1-(2-bromo-5-methoxyphenyl)but-3-en-1-amine
CID 112693724
(1S)-1-(2,4-difluorophenyl)but-3-en-1-amine;hydrochloride
CID 171218552
(4S)-4-amino-4-(2-fluoro-4-methoxyphenyl)butan-1-ol
CID 171219632
(1R)-1-(2-fluoro-4-methoxyphenyl)-4-methylpentan-1-amine
CID 171200097
1-(2-fluoro-4-methoxyphenyl)-3,3-dimethylbutan-1-amine
CID 43561213
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
(1R)-1-(4-chloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171202914

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine (CID 55269234) is (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine is C=CC[C@H](N)c1ccc(OC)cc1F.
What is the InChIKey of (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine?
The InChIKey is LELLCFFFLRQKCL-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FNO/c1-3-4-11(13)9-6-5-8(14-2)7-10(9)12/h3,5-7,11H,1,4,13H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine?
(1S)-1-(2-fluoro-4-methoxyphenyl)but-3-en-1-amine has a molecular weight of 195.24 g/mol, XLogP of 2.41, 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-4-methoxyphenyl)but-3-en-1-amine is sourced from PubChem (CID 55269234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).