5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene

C23H25F5O3 — CID 143513938

IUPAC5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene
SMILESC=O.CCCC1(C=O)c2c(F)ccc(F)c2OCC1C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F2O2.C8H7F3.CH2O/c1-3-6-14(8-17)9(2)7-18-13-11(16)5-4-10(15)12(13)14;1-6-2-4-7(5-3-6)8(9,10)11;1-2/h4-5,8-9H,3,6-7H2,1-2H3;2-5H,1H3;1H2
InChIKeyCKUIUBBJBLKTKO-UHFFFAOYSA-N
MW444.44 g/mol
LogP6.06
Rot. Bonds3

About 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene

5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene (PubChem CID 143513938) has the molecular formula C23H25F5O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene
PubChem CID143513938
Molecular FormulaC23H25F5O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Name5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene
SMILESC=O.CCCC1(C=O)c2c(F)ccc(F)c2OCC1C.Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F2O2.C8H7F3.CH2O/c1-3-6-14(8-17)9(2)7-18-13-11(16)5-4-10(15)12(13)14;1-6-2-4-7(5-3-6)8(9,10)11;1-2/h4-5,8-9H,3,6-7H2,1-2H3;2-5H,1H3;1H2
InChIKeyCKUIUBBJBLKTKO-UHFFFAOYSA-N
XLogP6.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.44
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene (CID 143513938) is 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene is C=O.CCCC1(C=O)c2c(F)ccc(F)c2OCC1C.Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is CKUIUBBJBLKTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2.C8H7F3.CH2O/c1-3-6-14(8-17)9(2)7-18-13-11(16)5-4-10(15)12(13)14;1-6-2-4-7(5-3-6)8(9,10)11;1-2/h4-5,8-9H,3,6-7H2,1-2H3;2-5H,1H3;1H2.
What are the key properties of 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene?
5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 444.44 g/mol, XLogP of 6.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-3-methyl-4-propyl-2,3-dihydrochromene-4-carbaldehyde;formaldehyde;1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 143513938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).