2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride

C10H11ClF3NO — CID 171254368

IUPAC2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
SMILESC=CC[C@H](N)c1c(O)cc(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F3NO.ClH/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13;/h2,4,6,15H,1,3,14H2;1H/t6-;/m0./s1
InChIKeyNZYMFRXAIOLPJP-RGMNGODLSA-N
MW253.65 g/mol
LogP2.81
Rot. Bonds3

About 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride (PubChem CID 171254368) has the molecular formula C10H11ClF3NO and a molecular weight of 253.65 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
PubChem CID171254368
Molecular FormulaC10H11ClF3NO
Molecular Weight253.65 g/mol
Exact Mass253.05
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride
SMILESC=CC[C@H](N)c1c(O)cc(F)c(F)c1F.Cl
InChIInChI=1S/C10H10F3NO.ClH/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13;/h2,4,6,15H,1,3,14H2;1H/t6-;/m0./s1
InChIKeyNZYMFRXAIOLPJP-RGMNGODLSA-N
XLogP2.81
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1R)-1,3-diaminopropyl]-3,4,5-trifluorophenol
CID 171257732
2-[(1S)-1-aminobutyl]-3,4,5-trifluorophenol
CID 131506942
methyl (3R)-3-amino-3-(2,3,4-trifluoro-6-hydroxyphenyl)propanoate;hydrochloride
CID 171257703
(1R)-1-(2,3,6-trifluorophenyl)but-3-en-1-amine
CID 130663847
2-[(1S)-1-aminobut-3-enyl]-4-fluoro-3-methylphenol
CID 55269488
2-[(1R)-1-aminobut-3-enyl]-6-fluoro-3-methylphenol;hydrochloride
CID 171256884
2-(1-aminobut-3-enyl)-4-fluorophenol;hydrochloride
CID 162344629
2-[(1R)-1-aminobut-3-enyl]-3,5-dimethoxyphenol;hydrochloride
CID 171207086
(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171215629
2-[(1R)-1-aminopent-4-enyl]-3,5-difluorophenol;hydrochloride
CID 171256554
4-[(1R)-1-aminobut-3-enyl]-3-fluorophenol
CID 55292217
1-[(1S)-1-aminobut-3-enyl]naphthalen-2-ol;hydrochloride
CID 171232050

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride (CID 171254368) is 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride is C=CC[C@H](N)c1c(O)cc(F)c(F)c1F.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride?
The InChIKey is NZYMFRXAIOLPJP-RGMNGODLSA-N. The full InChI is InChI=1S/C10H10F3NO.ClH/c1-2-3-6(14)8-7(15)4-5(11)9(12)10(8)13;/h2,4,6,15H,1,3,14H2;1H/t6-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride has a molecular weight of 253.65 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-3,4,5-trifluorophenol;hydrochloride is sourced from PubChem (CID 171254368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).