(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine

C11H14FN — CID 131079548

IUPAC(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(F)c1C
InChIInChI=1S/C11H14FN/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,13H2,2H3/t11-/m0/s1
InChIKeySQZFYHHTHZVLHE-NSHDSACASA-N
MW179.24 g/mol
LogP2.71
Rot. Bonds3

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

(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine (PubChem CID 131079548) has the molecular formula C11H14FN and a molecular weight of 179.24 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
PubChem CID131079548
Molecular FormulaC11H14FN
Molecular Weight179.24 g/mol
Exact Mass179.11
IUPAC Name(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(F)c1C
InChIInChI=1S/C11H14FN/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,13H2,2H3/t11-/m0/s1
InChIKeySQZFYHHTHZVLHE-NSHDSACASA-N
XLogP2.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.24
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
2-[(1R)-1-aminobut-3-enyl]-6-fluorophenol;hydrochloride
CID 171198918
(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]but-3-en-1-amine;hydrochloride
CID 171211419
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(1R)-1-(2-methylsulfanylphenyl)but-3-en-1-amine
CID 55295815
(1R)-1-(3-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171203806

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine (CID 131079548) is (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine is C=CC[C@H](N)c1cccc(F)c1C.
What is the InChIKey of (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine?
The InChIKey is SQZFYHHTHZVLHE-NSHDSACASA-N. The full InChI is InChI=1S/C11H14FN/c1-3-5-11(13)9-6-4-7-10(12)8(9)2/h3-4,6-7,11H,1,5,13H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine?
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine has a molecular weight of 179.24 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine is sourced from PubChem (CID 131079548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).