(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride

C12H17ClFN — CID 171223401

IUPAC(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C12H16FN.ClH/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3;/h4-6,12H,1,7,14H2,2-3H3;1H/t12-;/m0./s1
InChIKeyBZWZBTVDCGJIGP-YDALLXLXSA-N
MW229.73 g/mol
LogP3.52
Rot. Bonds3

About (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171223401) has the molecular formula C12H17ClFN and a molecular weight of 229.73 g/mol. Its IUPAC name is (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171223401
Molecular FormulaC12H17ClFN
Molecular Weight229.73 g/mol
Exact Mass229.10
IUPAC Name(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cccc(F)c1C.Cl
InChIInChI=1S/C12H16FN.ClH/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3;/h4-6,12H,1,7,14H2,2-3H3;1H/t12-;/m0./s1
InChIKeyBZWZBTVDCGJIGP-YDALLXLXSA-N
XLogP3.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.73
LogP ≤ 53.52
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

(1R)-1-[3-fluoro-2-(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171211447
(3S)-3-amino-3-(3-fluoro-2-methylphenyl)propanoic acid
CID 55272321
(1S)-1-(3-fluoro-2-methylphenyl)propane-1,3-diamine
CID 131199254
(1R)-1-(3-fluoro-2-methylphenyl)propan-1-amine
CID 45072383
methyl (3R)-3-amino-3-(3-fluoro-2-methylphenyl)propanoate;hydrochloride
CID 171247663
(1R)-3,3-difluoro-1-(3-fluoro-2-methylphenyl)propan-1-amine;hydrochloride
CID 171313633
1-(3-bromo-2-fluorophenyl)-3-methylbut-3-en-1-amine
CID 107953308
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1S)-1-(3-fluoro-2-methylphenyl)but-3-en-1-amine
CID 131079548
(1S)-1-(2-chloro-6-fluorophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171219703
(1R)-1-(3-fluoro-2-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171203806
(1S)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-en-1-amine
CID 171230255

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171223401) is (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1cccc(F)c1C.Cl.
What is the InChIKey of (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is BZWZBTVDCGJIGP-YDALLXLXSA-N. The full InChI is InChI=1S/C12H16FN.ClH/c1-8(2)7-12(14)10-5-4-6-11(13)9(10)3;/h4-6,12H,1,7,14H2,2-3H3;1H/t12-;/m0./s1.
What are the key properties of (1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 229.73 g/mol, XLogP of 3.52, 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)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171223401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).