2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride

C11H14ClF2NO — CID 171256554

IUPAC2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H13F2NO.ClH/c1-2-3-4-9(14)11-8(13)5-7(12)6-10(11)15;/h2,5-6,9,15H,1,3-4,14H2;1H/t9-;/m1./s1
InChIKeyHNWDOHQNTGQZLU-SBSPUUFOSA-N
MW249.69 g/mol
LogP3.06
Rot. Bonds4

About 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride

2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride (PubChem CID 171256554) has the molecular formula C11H14ClF2NO and a molecular weight of 249.69 g/mol. Its IUPAC name is 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
PubChem CID171256554
Molecular FormulaC11H14ClF2NO
Molecular Weight249.69 g/mol
Exact Mass249.07
IUPAC Name2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
SMILESC=CCC[C@@H](N)c1c(O)cc(F)cc1F.Cl
InChIInChI=1S/C11H13F2NO.ClH/c1-2-3-4-9(14)11-8(13)5-7(12)6-10(11)15;/h2,5-6,9,15H,1,3-4,14H2;1H/t9-;/m1./s1
InChIKeyHNWDOHQNTGQZLU-SBSPUUFOSA-N
XLogP3.06
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.69
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol;hydrochloride
CID 171253179
2-[(1R)-1-amino-2-hydroxyethyl]-3,5-difluorophenol
CID 66513917
2-[(1R)-1-amino-3-methylbut-3-enyl]-3,5-difluorophenol;hydrochloride
CID 171256557
2-[(1R)-1-amino-3-methylbutyl]-3,5-difluorophenol;hydrochloride
CID 171256551
4-[(1S)-1-aminopent-4-enyl]-2-fluorophenol;hydrochloride
CID 171218283
2-[(1R)-1-aminopent-4-enyl]-6-bromo-3,4-difluorophenol;hydrochloride
CID 171257867
2-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171198968
2-[(1R)-1-aminopent-4-enyl]-6-bromo-4-fluorophenol;hydrochloride
CID 171257033
(3R)-3-amino-3-(2,4-difluoro-6-hydroxyphenyl)propanenitrile
CID 55273671
2-amino-6-[(1R)-1-aminopent-4-enyl]-4-fluorophenol
CID 171257284
(1R)-1-(3,4,5-trifluorophenyl)pent-4-en-1-amine;hydrochloride
CID 171205839

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride?
The IUPAC name of 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride (CID 171256554) is 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride?
The canonical SMILES for 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride is C=CCC[C@@H](N)c1c(O)cc(F)cc1F.Cl.
What is the InChIKey of 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride?
The InChIKey is HNWDOHQNTGQZLU-SBSPUUFOSA-N. The full InChI is InChI=1S/C11H13F2NO.ClH/c1-2-3-4-9(14)11-8(13)5-7(12)6-10(11)15;/h2,5-6,9,15H,1,3-4,14H2;1H/t9-;/m1./s1.
What are the key properties of 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride?
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride has a molecular weight of 249.69 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride is sourced from PubChem (CID 171256554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).