1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol

C12H16FNO3 — CID 112648964

IUPAC1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FNO3/c1-8(2)12(15)4-3-9-5-10(13)7-11(6-9)14(16)17/h5-8,12,15H,3-4H2,1-2H3
InChIKeyIDHQEEOFFUFXMQ-UHFFFAOYSA-N
MW241.26 g/mol
LogP2.68
Rot. Bonds5

About 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol

1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol (PubChem CID 112648964) has the molecular formula C12H16FNO3 and a molecular weight of 241.26 g/mol. Its IUPAC name is 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
PubChem CID112648964
Molecular FormulaC12H16FNO3
Molecular Weight241.26 g/mol
Exact Mass241.11
IUPAC Name1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol
SMILESCC(C)C(O)CCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H16FNO3/c1-8(2)12(15)4-3-9-5-10(13)7-11(6-9)14(16)17/h5-8,12,15H,3-4H2,1-2H3
InChIKeyIDHQEEOFFUFXMQ-UHFFFAOYSA-N
XLogP2.68
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 52.68
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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Related Compounds

1-(3-chlorohexyl)-3-fluoro-5-nitrobenzene
CID 112649000
1-(3-fluoro-5-nitrophenyl)hexan-3-amine
CID 112647976
2-[(3-fluoro-5-nitrophenyl)methylsulfonyl]propanoic acid
CID 112646982
1-(3-chloro-3-cyclopropylpropyl)-3-fluoro-5-nitrobenzene
CID 112649037
1-(3-chloro-2-methylbutyl)-3-fluoro-5-nitrobenzene
CID 112649007
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
1-(chloromethyl)-3-fluoro-5-nitrobenzene
CID 56924386
4-(3-fluoro-5-nitrophenyl)-1-methoxy-N-propylbutan-2-amine
CID 115980842
3-[(3-fluoro-5-nitrophenyl)methylsulfonyl]-2-methylpropanoic acid
CID 115980615
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol?
The IUPAC name of 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol (CID 112648964) is 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol.
What is the SMILES notation for 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol?
The canonical SMILES for 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol is CC(C)C(O)CCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol?
The InChIKey is IDHQEEOFFUFXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FNO3/c1-8(2)12(15)4-3-9-5-10(13)7-11(6-9)14(16)17/h5-8,12,15H,3-4H2,1-2H3.
What are the key properties of 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol?
1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol has a molecular weight of 241.26 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-nitrophenyl)-4-methylpentan-3-ol is sourced from PubChem (CID 112648964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).