aniline;4-fluorobenzaldehyde

C13H12FNO — CID 141187411

IUPACaniline;4-fluorobenzaldehyde
SMILESNc1ccccc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C6H7N/c8-7-3-1-6(5-9)2-4-7;7-6-4-2-1-3-5-6/h1-5H;1-5H,7H2
InChIKeyXBSNAKITUBIZNC-UHFFFAOYSA-N
MW217.24 g/mol
LogP2.91
Rot. Bonds1

About aniline;4-fluorobenzaldehyde

aniline;4-fluorobenzaldehyde (PubChem CID 141187411) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is aniline;4-fluorobenzaldehyde.

Molecular Properties

Compound Nameaniline;4-fluorobenzaldehyde
PubChem CID141187411
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Nameaniline;4-fluorobenzaldehyde
SMILESNc1ccccc1.O=Cc1ccc(F)cc1
InChIInChI=1S/C7H5FO.C6H7N/c8-7-3-1-6(5-9)2-4-7;7-6-4-2-1-3-5-6/h1-5H;1-5H,7H2
InChIKeyXBSNAKITUBIZNC-UHFFFAOYSA-N
XLogP2.91
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;4-fluorobenzaldehyde?
The IUPAC name of aniline;4-fluorobenzaldehyde (CID 141187411) is aniline;4-fluorobenzaldehyde.
What is the SMILES notation for aniline;4-fluorobenzaldehyde?
The canonical SMILES for aniline;4-fluorobenzaldehyde is Nc1ccccc1.O=Cc1ccc(F)cc1.
What is the InChIKey of aniline;4-fluorobenzaldehyde?
The InChIKey is XBSNAKITUBIZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO.C6H7N/c8-7-3-1-6(5-9)2-4-7;7-6-4-2-1-3-5-6/h1-5H;1-5H,7H2.
What are the key properties of aniline;4-fluorobenzaldehyde?
aniline;4-fluorobenzaldehyde has a molecular weight of 217.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;4-fluorobenzaldehyde is sourced from PubChem (CID 141187411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).