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

C11H14FNO — CID 131037929

IUPAC(2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine
SMILESC=C[C@](C)(N)c1ccc(F)cc1OC
InChIInChI=1S/C11H14FNO/c1-4-11(2,13)9-6-5-8(12)7-10(9)14-3/h4-7H,1,13H2,2-3H3/t11-/m0/s1
InChIKeyZNSLLZCIJRMSSH-NSHDSACASA-N
MW195.24 g/mol
LogP2.19
Rot. Bonds3

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

(2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine (PubChem CID 131037929) has the molecular formula C11H14FNO and a molecular weight of 195.24 g/mol. Its IUPAC name is (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine
PubChem CID131037929
Molecular FormulaC11H14FNO
Molecular Weight195.24 g/mol
Exact Mass195.11
IUPAC Name(2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine
SMILESC=C[C@](C)(N)c1ccc(F)cc1OC
InChIInChI=1S/C11H14FNO/c1-4-11(2,13)9-6-5-8(12)7-10(9)14-3/h4-7H,1,13H2,2-3H3/t11-/m0/s1
InChIKeyZNSLLZCIJRMSSH-NSHDSACASA-N
XLogP2.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 52.19
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

2-amino-2-(4-fluoro-2-methoxyphenyl)propan-1-ol
CID 55273470
(2R)-2-(5-chloro-2-methoxyphenyl)but-3-en-2-amine
CID 130684058
(2S)-2-amino-2-(5-fluoro-2-methoxyphenyl)propanenitrile
CID 94679966
2,2-difluoro-2-(4-fluoro-2-methoxyphenyl)ethanol
CID 105426244
4-[(2S)-2-aminobut-3-en-2-yl]-3-fluorophenol
CID 130642413
2-(5-fluoro-2-methoxyphenyl)-3-methylbutan-2-amine
CID 80502577
2-(5-fluoro-2-methoxyphenyl)propane-1,2-diamine
CID 116855541
1-(4-fluoro-2-methoxyphenyl)prop-2-en-1-amine
CID 55282422
4-fluoro-1-methoxy-2-[(2-methylpropan-2-yl)oxy]benzene
CID 53484257
(4-fluoro-2-methoxyphenyl)hydrazine;hydrochloride
CID 118988799
1-(5-fluoro-2-methoxyphenyl)-1-(4-methoxyphenyl)ethanamine
CID 82769168
1-amino-2-(5-fluoro-2-methoxyphenyl)propan-2-ol
CID 79003647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine?
The IUPAC name of (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine (CID 131037929) is (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine.
What is the SMILES notation for (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine?
The canonical SMILES for (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine is C=C[C@](C)(N)c1ccc(F)cc1OC.
What is the InChIKey of (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine?
The InChIKey is ZNSLLZCIJRMSSH-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FNO/c1-4-11(2,13)9-6-5-8(12)7-10(9)14-3/h4-7H,1,13H2,2-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine?
(2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine has a molecular weight of 195.24 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluoro-2-methoxyphenyl)but-3-en-2-amine is sourced from PubChem (CID 131037929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).