4-pentoxy-3-(trifluoromethyl)benzaldehyde

C13H15F3O2 — CID 55218912

IUPAC4-pentoxy-3-(trifluoromethyl)benzaldehyde
SMILESCCCCCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-3-4-7-18-12-6-5-10(9-17)8-11(12)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyVQJNDYVJZCXLRZ-UHFFFAOYSA-N
MW260.25 g/mol
LogP4.09
Rot. Bonds6

About 4-pentoxy-3-(trifluoromethyl)benzaldehyde

4-pentoxy-3-(trifluoromethyl)benzaldehyde (PubChem CID 55218912) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is 4-pentoxy-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-pentoxy-3-(trifluoromethyl)benzaldehyde
PubChem CID55218912
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Name4-pentoxy-3-(trifluoromethyl)benzaldehyde
SMILESCCCCCOc1ccc(C=O)cc1C(F)(F)F
InChIInChI=1S/C13H15F3O2/c1-2-3-4-7-18-12-6-5-10(9-17)8-11(12)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3
InChIKeyVQJNDYVJZCXLRZ-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 54.09
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

4-(4-hydroxybutoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320609
4-(3-methoxypropoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320520
4-(2-hydroxyethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320389
3,4-di(tetradecoxy)benzaldehyde
CID 23127451
3-[4-formyl-2-(trifluoromethyl)phenoxy]-N,N-dimethylpropanamide
CID 63320392
3-hydroxy-4-octoxybenzaldehyde
CID 59691799
4-butoxybenzene-1,3-dicarbaldehyde
CID 155702679
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
4-ethenyl-1-propoxy-2-(trifluoromethyl)benzene
CID 118268755
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
CID 87598388
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
methyl 2-[4-formyl-2-(trifluoromethyl)phenoxy]acetate
CID 63320737

Frequently Asked Questions

What is the IUPAC name of 4-pentoxy-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-pentoxy-3-(trifluoromethyl)benzaldehyde (CID 55218912) is 4-pentoxy-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-pentoxy-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-pentoxy-3-(trifluoromethyl)benzaldehyde is CCCCCOc1ccc(C=O)cc1C(F)(F)F.
What is the InChIKey of 4-pentoxy-3-(trifluoromethyl)benzaldehyde?
The InChIKey is VQJNDYVJZCXLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2/c1-2-3-4-7-18-12-6-5-10(9-17)8-11(12)13(14,15)16/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of 4-pentoxy-3-(trifluoromethyl)benzaldehyde?
4-pentoxy-3-(trifluoromethyl)benzaldehyde has a molecular weight of 260.25 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentoxy-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 55218912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).