[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol

C12H15FN2O3 — CID 58304305

IUPAC[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol
SMILESC[C@@](N)(c1cc([N+](=O)[O-])ccc1F)C1(CO)CC1
InChIInChI=1S/C12H15FN2O3/c1-11(14,12(7-16)4-5-12)9-6-8(15(17)18)2-3-10(9)13/h2-3,6,16H,4-5,7,14H2,1H3/t11-/m1/s1
InChIKeyMAUBFZIPWXCTNT-LLVKDONJSA-N
MW254.26 g/mol
LogP1.68
Rot. Bonds4

About [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol

[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol (PubChem CID 58304305) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol
PubChem CID58304305
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol
SMILESC[C@@](N)(c1cc([N+](=O)[O-])ccc1F)C1(CO)CC1
InChIInChI=1S/C12H15FN2O3/c1-11(14,12(7-16)4-5-12)9-6-8(15(17)18)2-3-10(9)13/h2-3,6,16H,4-5,7,14H2,1H3/t11-/m1/s1
InChIKeyMAUBFZIPWXCTNT-LLVKDONJSA-N
XLogP1.68
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol?
The IUPAC name of [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol (CID 58304305) is [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol?
The canonical SMILES for [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol is C[C@@](N)(c1cc([N+](=O)[O-])ccc1F)C1(CO)CC1.
What is the InChIKey of [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol?
The InChIKey is MAUBFZIPWXCTNT-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-11(14,12(7-16)4-5-12)9-6-8(15(17)18)2-3-10(9)13/h2-3,6,16H,4-5,7,14H2,1H3/t11-/m1/s1.
What are the key properties of [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol?
[1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol has a molecular weight of 254.26 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(1S)-1-amino-1-(2-fluoro-5-nitrophenyl)ethyl]cyclopropyl]methanol is sourced from PubChem (CID 58304305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).