2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride

C10H12ClFN2O3 — CID 171254684

IUPAC2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C10H11FN2O3.ClH/c1-2-3-9(12)7-4-6(13(15)16)5-8(11)10(7)14;/h2,4-5,9,14H,1,3,12H2;1H/t9-;/m0./s1
InChIKeyVXKLDTMJVPKTHX-FVGYRXGTSA-N
MW262.67 g/mol
LogP2.44
Rot. Bonds4

About 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride

2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride (PubChem CID 171254684) has the molecular formula C10H12ClFN2O3 and a molecular weight of 262.67 g/mol. Its IUPAC name is 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
PubChem CID171254684
Molecular FormulaC10H12ClFN2O3
Molecular Weight262.67 g/mol
Exact Mass262.05
IUPAC Name2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl
InChIInChI=1S/C10H11FN2O3.ClH/c1-2-3-9(12)7-4-6(13(15)16)5-8(11)10(7)14;/h2,4-5,9,14H,1,3,12H2;1H/t9-;/m0./s1
InChIKeyVXKLDTMJVPKTHX-FVGYRXGTSA-N
XLogP2.44
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
CID 171225529
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171299007
2-[(1R)-1-aminobut-3-enyl]-4-chloro-6-fluorophenol
CID 131143638
2-fluoro-4-nitro-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171299006
3-[(1R)-1-aminobut-3-enyl]-5-fluoro-4-hydroxybenzonitrile;hydrochloride
CID 171257755
2-[(1R)-1-aminobut-3-enyl]-4-bromo-6-nitrophenol
CID 171214756
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride?
The IUPAC name of 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride (CID 171254684) is 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride?
The canonical SMILES for 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride is C=CC[C@H](N)c1cc([N+](=O)[O-])cc(F)c1O.Cl.
What is the InChIKey of 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride?
The InChIKey is VXKLDTMJVPKTHX-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H11FN2O3.ClH/c1-2-3-9(12)7-4-6(13(15)16)5-8(11)10(7)14;/h2,4-5,9,14H,1,3,12H2;1H/t9-;/m0./s1.
What are the key properties of 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride?
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride has a molecular weight of 262.67 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride is sourced from PubChem (CID 171254684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).