[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid

C15H12FNO3 — CID 174187468

IUPAC[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid
SMILESO=Cc1ccc(Cc2ccc(NC(=O)O)cc2)cc1F
InChIInChI=1S/C15H12FNO3/c16-14-8-11(1-4-12(14)9-18)7-10-2-5-13(6-3-10)17-15(19)20/h1-6,8-9,17H,7H2,(H,19,20)
InChIKeyHJIXGQNCKCHRDV-UHFFFAOYSA-N
MW273.26 g/mol
LogP3.32
Rot. Bonds4

About [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid

[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid (PubChem CID 174187468) has the molecular formula C15H12FNO3 and a molecular weight of 273.26 g/mol. Its IUPAC name is [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid
PubChem CID174187468
Molecular FormulaC15H12FNO3
Molecular Weight273.26 g/mol
Exact Mass273.08
IUPAC Name[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid
SMILESO=Cc1ccc(Cc2ccc(NC(=O)O)cc2)cc1F
InChIInChI=1S/C15H12FNO3/c16-14-8-11(1-4-12(14)9-18)7-10-2-5-13(6-3-10)17-15(19)20/h1-6,8-9,17H,7H2,(H,19,20)
InChIKeyHJIXGQNCKCHRDV-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid?
The IUPAC name of [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid (CID 174187468) is [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid.
What is the SMILES notation for [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid?
The canonical SMILES for [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid is O=Cc1ccc(Cc2ccc(NC(=O)O)cc2)cc1F.
What is the InChIKey of [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid?
The InChIKey is HJIXGQNCKCHRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO3/c16-14-8-11(1-4-12(14)9-18)7-10-2-5-13(6-3-10)17-15(19)20/h1-6,8-9,17H,7H2,(H,19,20).
What are the key properties of [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid?
[4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid has a molecular weight of 273.26 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-fluoro-4-formylphenyl)methyl]phenyl]carbamic acid is sourced from PubChem (CID 174187468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).