(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride

C12H16ClF2NO — CID 171215754

IUPAC(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1c(F)ccc(OC)c1F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-3-4-5-9(15)11-8(13)6-7-10(16-2)12(11)14;/h3,6-7,9H,1,4-5,15H2,2H3;1H/t9-;/m1./s1
InChIKeyPWOLOGJYILHANU-SBSPUUFOSA-N
MW263.71 g/mol
LogP3.36
Rot. Bonds5

About (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride

(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride (PubChem CID 171215754) has the molecular formula C12H16ClF2NO and a molecular weight of 263.71 g/mol. Its IUPAC name is (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
PubChem CID171215754
Molecular FormulaC12H16ClF2NO
Molecular Weight263.71 g/mol
Exact Mass263.09
IUPAC Name(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
SMILESC=CCC[C@@H](N)c1c(F)ccc(OC)c1F.Cl
InChIInChI=1S/C12H15F2NO.ClH/c1-3-4-5-9(15)11-8(13)6-7-10(16-2)12(11)14;/h3,6-7,9H,1,4-5,15H2,2H3;1H/t9-;/m1./s1
InChIKeyPWOLOGJYILHANU-SBSPUUFOSA-N
XLogP3.36
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 ≤ 53.36
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-(2,6-difluoro-3-methoxyphenyl)butan-1-amine;hydrochloride
CID 171235359
(1S)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171235352
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butan-1-amine
CID 171215725
(1R)-1-(2,6-difluoro-3-methoxyphenyl)butane-1,4-diamine
CID 171215718
(1R)-1-(2,6-difluoro-3-methoxyphenyl)prop-2-en-1-amine;hydrochloride
CID 171215724
(1R)-1-(2-fluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171205721
(1S)-2-cyclopropyl-1-(2,6-difluoro-3-methoxyphenyl)ethanamine;hydrochloride
CID 171235369
1-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 55272050
2-[(1S)-1-aminopent-4-enyl]-3-methoxyphenol
CID 171235946
(3R)-3-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 124514694
(2R)-2-amino-2-(2,6-difluoro-3-methoxyphenyl)acetonitrile
CID 130625977
(1R)-1-(2,5-dimethoxyphenyl)pent-4-en-1-amine;hydrochloride
CID 171200247

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride (CID 171215754) is (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride is C=CCC[C@@H](N)c1c(F)ccc(OC)c1F.Cl.
What is the InChIKey of (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride?
The InChIKey is PWOLOGJYILHANU-SBSPUUFOSA-N. The full InChI is InChI=1S/C12H15F2NO.ClH/c1-3-4-5-9(15)11-8(13)6-7-10(16-2)12(11)14;/h3,6-7,9H,1,4-5,15H2,2H3;1H/t9-;/m1./s1.
What are the key properties of (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride?
(1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride has a molecular weight of 263.71 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2,6-difluoro-3-methoxyphenyl)pent-4-en-1-amine;hydrochloride is sourced from PubChem (CID 171215754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).