4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde

C18H11F5N2O2 — CID 135275514

IUPAC4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde
SMILESCc1cc(-c2ccc(C=O)c(C(F)(F)F)c2)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C18H11F5N2O2/c1-9-4-12(10-2-3-11(8-26)13(6-10)18(21,22)23)16-14(5-9)25-15(7-24-16)27-17(19)20/h2-8,17H,1H3
InChIKeyMGKCTWRIQMAMFN-UHFFFAOYSA-N
MW382.29 g/mol
LogP5.04
Rot. Bonds4

About 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde

4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde (PubChem CID 135275514) has the molecular formula C18H11F5N2O2 and a molecular weight of 382.29 g/mol. Its IUPAC name is 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde
PubChem CID135275514
Molecular FormulaC18H11F5N2O2
Molecular Weight382.29 g/mol
Exact Mass382.07
IUPAC Name4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde
SMILESCc1cc(-c2ccc(C=O)c(C(F)(F)F)c2)c2ncc(OC(F)F)nc2c1
InChIInChI=1S/C18H11F5N2O2/c1-9-4-12(10-2-3-11(8-26)13(6-10)18(21,22)23)16-14(5-9)25-15(7-24-16)27-17(19)20/h2-8,17H,1H3
InChIKeyMGKCTWRIQMAMFN-UHFFFAOYSA-N
XLogP5.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.29
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-(8-(3,5-Difluoro-4-(morpholinomethyl)phenyl)quinoxalin-2-yl)-2-methylphenyl)(morpholino)methanone
CID 46885290
N-[3-(8-acetamidoquinolin-4-yl)-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 76320802
N-[3-(8-acetamidoquinolin-4-yl)phenyl]-2,4-bis(trifluoromethyl)benzamide
CID 76320817
3-(3'-Formyl-3-methyl-[1,1'-biphenyl]-4-yl)-6-(3'-(formyl-d)-3-methyl-[1,1'-biphenyl]-4-yl)quinolin-8-ammonium 2,2,2-trifluoroacetate
CID 92045091
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]naphthalene-2-carboxamide
CID 134850042
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-4-methylbenzamide
CID 134850046
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-4-(trifluoromethyl)benzamide
CID 134850048
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-3-methylbenzamide
CID 134850050
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-3-(trifluoromethyl)benzamide
CID 134850054
N-[5-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)quinolin-8-yl]-2,4-dimethylbenzamide
CID 134850056
N-(7-methyl-5-(trifluoromethyl)quinolin-8-yl)benzamide
CID 164511214
(R)-2-(7-methyl-5-(trifluoromethyl)quinolin-8-yl)-3,4-diphenylisoquinolin-1(2H)-one
CID 164511225

Frequently Asked Questions

What is the IUPAC name of 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde (CID 135275514) is 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde is Cc1cc(-c2ccc(C=O)c(C(F)(F)F)c2)c2ncc(OC(F)F)nc2c1.
What is the InChIKey of 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde?
The InChIKey is MGKCTWRIQMAMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N2O2/c1-9-4-12(10-2-3-11(8-26)13(6-10)18(21,22)23)16-14(5-9)25-15(7-24-16)27-17(19)20/h2-8,17H,1H3.
What are the key properties of 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde?
4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde has a molecular weight of 382.29 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(difluoromethoxy)-7-methylquinoxalin-5-yl]-2-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 135275514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).