(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine

C10H11FN2O2 — CID 171225529

IUPAC(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m0/s1
InChIKeyVKLUDAIVGDKZSU-JTQLQIEISA-N
MW210.21 g/mol
LogP2.31
Rot. Bonds4

About (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine

(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine (PubChem CID 171225529) has the molecular formula C10H11FN2O2 and a molecular weight of 210.21 g/mol. Its IUPAC name is (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
PubChem CID171225529
Molecular FormulaC10H11FN2O2
Molecular Weight210.21 g/mol
Exact Mass210.08
IUPAC Name(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H11FN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m0/s1
InChIKeyVKLUDAIVGDKZSU-JTQLQIEISA-N
XLogP2.31
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

(1S)-1-(2-fluoro-5-nitrophenyl)pent-4-en-1-amine;hydrochloride
CID 171225556
(1R)-1-(2-chloro-5-nitrophenyl)but-3-en-1-amine
CID 171206747
2-[(1S)-1-aminobut-3-enyl]-4-nitrophenol;hydrochloride
CID 171217258
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
(1R)-2-cyclopropyl-1-(2-fluoro-5-nitrophenyl)ethanamine
CID 171205959
(1R)-1-(2-fluoro-5-nitrophenyl)-3-methylbutan-1-amine;hydrochloride
CID 171205958
3-amino-3-(2-fluoro-5-nitrophenyl)propan-1-ol;hydrochloride
CID 170874535
1-(5-chloro-2-fluorophenyl)but-3-en-1-amine
CID 55270710
(1R)-4,4,4-trifluoro-1-(2-fluoro-5-nitrophenyl)butan-1-amine;hydrochloride
CID 171205964
(1R)-1-(2-fluoro-5-nitrophenyl)hexan-1-amine
CID 171205955
1-(4-nitrophenyl)but-3-en-1-amine
CID 10821570
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine (CID 171225529) is (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine is C=CC[C@H](N)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine?
The InChIKey is VKLUDAIVGDKZSU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11FN2O2/c1-2-3-10(12)8-6-7(13(14)15)4-5-9(8)11/h2,4-6,10H,1,3,12H2/t10-/m0/s1.
What are the key properties of (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine?
(1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine has a molecular weight of 210.21 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-fluoro-5-nitrophenyl)but-3-en-1-amine is sourced from PubChem (CID 171225529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).