3-(2-fluoro-5-nitrophenyl)butan-1-ol

C10H12FNO3 — CID 174687519

IUPAC3-(2-fluoro-5-nitrophenyl)butan-1-ol
SMILESCC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H12FNO3/c1-7(4-5-13)9-6-8(12(14)15)2-3-10(9)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeySFXMSLWMOHQWRD-UHFFFAOYSA-N
MW213.21 g/mol
LogP2.22
Rot. Bonds4

About 3-(2-fluoro-5-nitrophenyl)butan-1-ol

3-(2-fluoro-5-nitrophenyl)butan-1-ol (PubChem CID 174687519) has the molecular formula C10H12FNO3 and a molecular weight of 213.21 g/mol. Its IUPAC name is 3-(2-fluoro-5-nitrophenyl)butan-1-ol.

Molecular Properties

Compound Name3-(2-fluoro-5-nitrophenyl)butan-1-ol
PubChem CID174687519
Molecular FormulaC10H12FNO3
Molecular Weight213.21 g/mol
Exact Mass213.08
IUPAC Name3-(2-fluoro-5-nitrophenyl)butan-1-ol
SMILESCC(CCO)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H12FNO3/c1-7(4-5-13)9-6-8(12(14)15)2-3-10(9)11/h2-3,6-7,13H,4-5H2,1H3
InChIKeySFXMSLWMOHQWRD-UHFFFAOYSA-N
XLogP2.22
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-(2-fluoro-5-nitrophenyl)butan-1-ol?
The IUPAC name of 3-(2-fluoro-5-nitrophenyl)butan-1-ol (CID 174687519) is 3-(2-fluoro-5-nitrophenyl)butan-1-ol.
What is the SMILES notation for 3-(2-fluoro-5-nitrophenyl)butan-1-ol?
The canonical SMILES for 3-(2-fluoro-5-nitrophenyl)butan-1-ol is CC(CCO)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 3-(2-fluoro-5-nitrophenyl)butan-1-ol?
The InChIKey is SFXMSLWMOHQWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FNO3/c1-7(4-5-13)9-6-8(12(14)15)2-3-10(9)11/h2-3,6-7,13H,4-5H2,1H3.
What are the key properties of 3-(2-fluoro-5-nitrophenyl)butan-1-ol?
3-(2-fluoro-5-nitrophenyl)butan-1-ol has a molecular weight of 213.21 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-nitrophenyl)butan-1-ol is sourced from PubChem (CID 174687519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).