1,3-bis(4-fluorophenyl)propyl nitrate

C15H13F2NO3 — CID 174507508

IUPAC1,3-bis(4-fluorophenyl)propyl nitrate
SMILESO=[N+]([O-])OC(CCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H13F2NO3/c16-13-6-1-11(2-7-13)3-10-15(21-18(19)20)12-4-8-14(17)9-5-12/h1-2,4-9,15H,3,10H2
InChIKeyGHCKKJQTQWOXCG-UHFFFAOYSA-N
MW293.27 g/mol
LogP3.85
Rot. Bonds6

About 1,3-bis(4-fluorophenyl)propyl nitrate

1,3-bis(4-fluorophenyl)propyl nitrate (PubChem CID 174507508) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is 1,3-bis(4-fluorophenyl)propyl nitrate.

Molecular Properties

Compound Name1,3-bis(4-fluorophenyl)propyl nitrate
PubChem CID174507508
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Name1,3-bis(4-fluorophenyl)propyl nitrate
SMILESO=[N+]([O-])OC(CCc1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H13F2NO3/c16-13-6-1-11(2-7-13)3-10-15(21-18(19)20)12-4-8-14(17)9-5-12/h1-2,4-9,15H,3,10H2
InChIKeyGHCKKJQTQWOXCG-UHFFFAOYSA-N
XLogP3.85
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
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-fluoro-4-[3-[3-(4-fluorophenyl)-1-phenylpropoxy]-3-phenylpropyl]benzene
CID 141324815
1-[3-chloro-3-[1-chloro-3-(4-fluorophenyl)propoxy]propyl]-4-fluorobenzene
CID 139900232
methyl 4-(4-fluorophenyl)-2-hydroxybutanoate
CID 67031210
(1R)-1-(4-fluorophenyl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 81347642
[(2R)-4-(4-fluorophenyl)butan-2-yl]azanium
CID 7449312
2-[1,3-bis(4-fluorophenyl)propoxy]-1,3-dimethoxy-4,5-dimethylbenzene
CID 87526956
2-amino-5-(4-fluorophenyl)pentanoic acid
CID 83639572
1-fluoro-4-(3-iodobutyl)benzene
CID 162353142
(2R)-2-(4-fluorophenyl)propanoate
CID 7005039
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979
(2R)-2-(5-fluoro-2-nitrophenoxy)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8873422
5-(4-fluorophenyl)pentaneperoxoic acid
CID 87783739

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-fluorophenyl)propyl nitrate?
The IUPAC name of 1,3-bis(4-fluorophenyl)propyl nitrate (CID 174507508) is 1,3-bis(4-fluorophenyl)propyl nitrate.
What is the SMILES notation for 1,3-bis(4-fluorophenyl)propyl nitrate?
The canonical SMILES for 1,3-bis(4-fluorophenyl)propyl nitrate is O=[N+]([O-])OC(CCc1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 1,3-bis(4-fluorophenyl)propyl nitrate?
The InChIKey is GHCKKJQTQWOXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c16-13-6-1-11(2-7-13)3-10-15(21-18(19)20)12-4-8-14(17)9-5-12/h1-2,4-9,15H,3,10H2.
What are the key properties of 1,3-bis(4-fluorophenyl)propyl nitrate?
1,3-bis(4-fluorophenyl)propyl nitrate has a molecular weight of 293.27 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-fluorophenyl)propyl nitrate is sourced from PubChem (CID 174507508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).