2-butoxy-3-chloro-5-fluorobenzaldehyde

C11H12ClFO2 — CID 90384298

IUPAC2-butoxy-3-chloro-5-fluorobenzaldehyde
SMILESCCCCOc1c(Cl)cc(F)cc1C=O
InChIInChI=1S/C11H12ClFO2/c1-2-3-4-15-11-8(7-14)5-9(13)6-10(11)12/h5-7H,2-4H2,1H3
InChIKeyZNILQYHCJIXADX-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.47
Rot. Bonds5

About 2-butoxy-3-chloro-5-fluorobenzaldehyde

2-butoxy-3-chloro-5-fluorobenzaldehyde (PubChem CID 90384298) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-butoxy-3-chloro-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-butoxy-3-chloro-5-fluorobenzaldehyde
PubChem CID90384298
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name2-butoxy-3-chloro-5-fluorobenzaldehyde
SMILESCCCCOc1c(Cl)cc(F)cc1C=O
InChIInChI=1S/C11H12ClFO2/c1-2-3-4-15-11-8(7-14)5-9(13)6-10(11)12/h5-7H,2-4H2,1H3
InChIKeyZNILQYHCJIXADX-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-difluoro-2-hexoxybenzaldehyde
CID 91657786
3-chloro-2-(difluoromethoxy)-5-fluorobenzaldehyde
CID 171002242
2,4-dibutoxy-5-chlorobenzaldehyde
CID 164897800
4-butoxy-3,5-difluorobenzaldehyde
CID 79018256
2-butoxy-5-iodo-3-methylbenzaldehyde
CID 100581502
4-butoxy-3,5-dichlorobenzoyl chloride
CID 87280604
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
3,5-dichloro-2-(3-methylbutoxy)benzaldehyde
CID 43515922
2-butoxy-1,3,4,5-tetrachlorobenzene
CID 91736828
4-butoxy-3,5-dichlorophenol
CID 91234331
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3-chloro-5-fluorobenzaldehyde?
The IUPAC name of 2-butoxy-3-chloro-5-fluorobenzaldehyde (CID 90384298) is 2-butoxy-3-chloro-5-fluorobenzaldehyde.
What is the SMILES notation for 2-butoxy-3-chloro-5-fluorobenzaldehyde?
The canonical SMILES for 2-butoxy-3-chloro-5-fluorobenzaldehyde is CCCCOc1c(Cl)cc(F)cc1C=O.
What is the InChIKey of 2-butoxy-3-chloro-5-fluorobenzaldehyde?
The InChIKey is ZNILQYHCJIXADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-2-3-4-15-11-8(7-14)5-9(13)6-10(11)12/h5-7H,2-4H2,1H3.
What are the key properties of 2-butoxy-3-chloro-5-fluorobenzaldehyde?
2-butoxy-3-chloro-5-fluorobenzaldehyde has a molecular weight of 230.67 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3-chloro-5-fluorobenzaldehyde is sourced from PubChem (CID 90384298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).