4-fluoroaniline;propanal

C9H12FNO — CID 143106695

IUPAC4-fluoroaniline;propanal
SMILESCCC=O.Nc1ccc(F)cc1
InChIInChI=1S/C6H6FN.C3H6O/c7-5-1-3-6(8)4-2-5;1-2-3-4/h1-4H,8H2;3H,2H2,1H3
InChIKeyZILITLLNRKDGIX-UHFFFAOYSA-N
MW169.20 g/mol
LogP2.00
Rot. Bonds1

About 4-fluoroaniline;propanal

4-fluoroaniline;propanal (PubChem CID 143106695) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is 4-fluoroaniline;propanal.

Molecular Properties

Compound Name4-fluoroaniline;propanal
PubChem CID143106695
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name4-fluoroaniline;propanal
SMILESCCC=O.Nc1ccc(F)cc1
InChIInChI=1S/C6H6FN.C3H6O/c7-5-1-3-6(8)4-2-5;1-2-3-4/h1-4H,8H2;3H,2H2,1H3
InChIKeyZILITLLNRKDGIX-UHFFFAOYSA-N
XLogP2.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 52.00
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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Related Compounds

lithium;4-fluoroaniline;hydride
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4-[[ethyl-[(4-fluorophenyl)methyl]amino]methyl]aniline
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3-(4-aminophenyl)butanal
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aniline;4-fluorobenzaldehyde
CID 141187411
benzene-1,4-diamine;butane
CID 67434753
bicyclo[2.2.0]hexa-1,3,5-triene;propanal;hydroiodide
CID 174444580
1,4-difluorobenzene bromide
CID 21301175
4-[(4-fluorophenyl)methylsulfanylmethyl]aniline
CID 82177943
4-[(4-aminophenyl)-(4-fluorophenyl)methyl]aniline
CID 11289344
4-[2-(4-fluorophenyl)sulfinylethyl]aniline
CID 61304596

Frequently Asked Questions

What is the IUPAC name of 4-fluoroaniline;propanal?
The IUPAC name of 4-fluoroaniline;propanal (CID 143106695) is 4-fluoroaniline;propanal.
What is the SMILES notation for 4-fluoroaniline;propanal?
The canonical SMILES for 4-fluoroaniline;propanal is CCC=O.Nc1ccc(F)cc1.
What is the InChIKey of 4-fluoroaniline;propanal?
The InChIKey is ZILITLLNRKDGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN.C3H6O/c7-5-1-3-6(8)4-2-5;1-2-3-4/h1-4H,8H2;3H,2H2,1H3.
What are the key properties of 4-fluoroaniline;propanal?
4-fluoroaniline;propanal has a molecular weight of 169.20 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoroaniline;propanal is sourced from PubChem (CID 143106695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).