(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride

C12H16ClF2NO — CID 171211394

IUPAC(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-8(2)7-10(15)9-5-3-4-6-11(9)16-12(13)14;/h3-6,10,12H,1,7,15H2,2H3;1H/t10-;/m1./s1
InChIKeyYPKCPTYYSJTOIO-HNCPQSOCSA-N
MW263.71 g/mol
LogP3.68
Rot. Bonds5

About (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride

(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171211394) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171211394
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@@H](N)c1ccccc1OC(F)F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-8(2)7-10(15)9-5-3-4-6-11(9)16-12(13)14;/h3-6,10,12H,1,7,15H2,2H3;1H/t10-;/m1./s1
InChIKeyYPKCPTYYSJTOIO-HNCPQSOCSA-N
XLogP3.68
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.71
LogP ≤ 53.68
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-(2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171220001
(1S)-1-[2-(difluoromethoxy)phenyl]ethane-1,2-diamine
CID 66517155
(1S)-1-(2-fluoro-3-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171225298
(1R)-1-[2-(difluoromethoxy)phenyl]pentan-1-amine;hydrochloride
CID 171211366
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(1R)-1-(5-fluoro-2-methoxyphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171205383
(1S)-1-[2-(difluoromethoxy)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171230995
(1S)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171226257
(1R)-3-methyl-1-[2-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 171206682
(1R,2S)-1-amino-1-[2-(difluoromethoxy)phenyl]butan-2-ol
CID 171264497
(1S)-1-(3-fluoro-2-methylphenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171223401
1-[2-(difluoromethoxy)phenyl]-N',N'-dipropylethane-1,2-diamine
CID 16794692

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride (CID 171211394) is (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@@H](N)c1ccccc1OC(F)F.Cl.
What is the InChIKey of (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is YPKCPTYYSJTOIO-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H15F2NO.ClH/c1-8(2)7-10(15)9-5-3-4-6-11(9)16-12(13)14;/h3-6,10,12H,1,7,15H2,2H3;1H/t10-;/m1./s1.
What are the key properties of (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride?
(1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 263.71 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[2-(difluoromethoxy)phenyl]-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171211394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).