5-butyl-2-fluorobenzaldehyde

C11H13FO — CID 106659110

IUPAC5-butyl-2-fluorobenzaldehyde
SMILESCCCCc1ccc(F)c(C=O)c1
InChIInChI=1S/C11H13FO/c1-2-3-4-9-5-6-11(12)10(7-9)8-13/h5-8H,2-4H2,1H3
InChIKeyKDBFNGAZIYKNAF-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.98
Rot. Bonds4

About 5-butyl-2-fluorobenzaldehyde

5-butyl-2-fluorobenzaldehyde (PubChem CID 106659110) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 5-butyl-2-fluorobenzaldehyde.

Molecular Properties

Compound Name5-butyl-2-fluorobenzaldehyde
PubChem CID106659110
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name5-butyl-2-fluorobenzaldehyde
SMILESCCCCc1ccc(F)c(C=O)c1
InChIInChI=1S/C11H13FO/c1-2-3-4-9-5-6-11(12)10(7-9)8-13/h5-8H,2-4H2,1H3
InChIKeyKDBFNGAZIYKNAF-UHFFFAOYSA-N
XLogP2.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2-chlorobenzaldehyde
CID 106659115
2-fluoro-5-(sulfanylmethyl)benzaldehyde
CID 118424921
2,4-dipentylbenzaldehyde
CID 19008550
magnesium;hydride;2-hydroxy-5-nonylbenzaldehyde
CID 174742388
2-hydroxy-4-pentadecylbenzaldehyde
CID 3270829
4-butyl-1-chloro-2-fluorobenzene
CID 20755408
6-butyl-2-chloroquinoline-3-carbaldehyde
CID 5019167
(4-fluoro-3-formylphenyl)methanesulfinic acid
CID 174259263
5-[[5-butyl-3-[(3-formyl-4-hydroxyphenyl)methyl]-2-hydroxyphenyl]methyl]-2-hydroxybenzaldehyde
CID 87221690
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-fluorobenzaldehyde?
The IUPAC name of 5-butyl-2-fluorobenzaldehyde (CID 106659110) is 5-butyl-2-fluorobenzaldehyde.
What is the SMILES notation for 5-butyl-2-fluorobenzaldehyde?
The canonical SMILES for 5-butyl-2-fluorobenzaldehyde is CCCCc1ccc(F)c(C=O)c1.
What is the InChIKey of 5-butyl-2-fluorobenzaldehyde?
The InChIKey is KDBFNGAZIYKNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-2-3-4-9-5-6-11(12)10(7-9)8-13/h5-8H,2-4H2,1H3.
What are the key properties of 5-butyl-2-fluorobenzaldehyde?
5-butyl-2-fluorobenzaldehyde has a molecular weight of 180.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-fluorobenzaldehyde is sourced from PubChem (CID 106659110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).