2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane

C19H32F3NO2 — CID 142016946

IUPAC2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane
SMILESCC.CC.CCC(F)(F)F.CCCCc1nc2c(o1)CC(C=O)C=C2
InChIInChI=1S/C12H15NO2.C3H5F3.2C2H6/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12;1-2-3(4,5)6;2*1-2/h5-6,8-9H,2-4,7H2,1H3;2H2,1H3;2*1-2H3
InChIKeyBEFIQENKKHKAQE-UHFFFAOYSA-N
MW363.46 g/mol
LogP6.41
Rot. Bonds4

About 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane

2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane (PubChem CID 142016946) has the molecular formula C19H32F3NO2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane.

Molecular Properties

Compound Name2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane
PubChem CID142016946
Molecular FormulaC19H32F3NO2
Molecular Weight363.46 g/mol
Exact Mass363.24
IUPAC Name2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane
SMILESCC.CC.CCC(F)(F)F.CCCCc1nc2c(o1)CC(C=O)C=C2
InChIInChI=1S/C12H15NO2.C3H5F3.2C2H6/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12;1-2-3(4,5)6;2*1-2/h5-6,8-9H,2-4,7H2,1H3;2H2,1H3;2*1-2H3
InChIKeyBEFIQENKKHKAQE-UHFFFAOYSA-N
XLogP6.41
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363971
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole;ethane
CID 142986992
CID 143028053
CID 143028053
2-Ethyl-6-methyl-6,7-dihydro-1,3-benzoxazole
CID 145422838
2-Butan-2-yl-6,7-dihydro-1,3-benzoxazole
CID 154656848
2-Butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde
CID 142016947

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane?
The IUPAC name of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane (CID 142016946) is 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane.
What is the SMILES notation for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane?
The canonical SMILES for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane is CC.CC.CCC(F)(F)F.CCCCc1nc2c(o1)CC(C=O)C=C2.
What is the InChIKey of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane?
The InChIKey is BEFIQENKKHKAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C3H5F3.2C2H6/c1-2-3-4-12-13-10-6-5-9(8-14)7-11(10)15-12;1-2-3(4,5)6;2*1-2/h5-6,8-9H,2-4,7H2,1H3;2H2,1H3;2*1-2H3.
What are the key properties of 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane?
2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane has a molecular weight of 363.46 g/mol, XLogP of 6.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6,7-dihydro-1,3-benzoxazole-6-carbaldehyde;ethane;1,1,1-trifluoropropane is sourced from PubChem (CID 142016946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).