ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate

C18H14F3N3O2 — CID 6615271

IUPACethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-23-14-6-4-3-5-13(14)15(24-16)22-12-9-7-11(8-10-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,23,24)
InChIKeyMCWFVPZJORPTFT-UHFFFAOYSA-N
MW361.32 g/mol
LogP4.57
Rot. Bonds4

About ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate

ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate (PubChem CID 6615271) has the molecular formula C18H14F3N3O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
PubChem CID6615271
Molecular FormulaC18H14F3N3O2
Molecular Weight361.32 g/mol
Exact Mass361.10
IUPAC Nameethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
SMILESCCOC(=O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1
InChIInChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-23-14-6-4-3-5-13(14)15(24-16)22-12-9-7-11(8-10-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,23,24)
InChIKeyMCWFVPZJORPTFT-UHFFFAOYSA-N
XLogP4.57
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(4-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192536
ethyl 4-(3,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 6615329
ethyl 4-(3-methoxycarbonylanilino)quinazoline-2-carboxylate
CID 1192533
ethyl 4-(2,5-difluoroanilino)quinazoline-2-carboxylate
CID 46349613
ethyl 5-[4-[4-(trifluoromethyl)phenyl]anilino]-2H-triazole-4-carboxylate
CID 152940282
ethyl 4-[[2-(4-methylphenyl)quinazolin-4-yl]amino]benzoate
CID 23935083
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
ethyl 2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)anilino]quinoline-3-carboxylate
CID 162621200
ethyl 4-(2,5-dimethoxyanilino)quinazoline-2-carboxylate
CID 1192543
4-[(3-ethoxycarbonylquinoxalin-2-yl)amino]benzoic acid
CID 59113312
ethyl 4-(4-chloro-2-methoxy-5-methylanilino)quinazoline-2-carboxylate
CID 20965956
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
CID 163183497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate?
The IUPAC name of ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate (CID 6615271) is ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate?
The canonical SMILES for ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate is CCOC(=O)c1nc(Nc2ccc(C(F)(F)F)cc2)c2ccccc2n1.
What is the InChIKey of ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate?
The InChIKey is MCWFVPZJORPTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N3O2/c1-2-26-17(25)16-23-14-6-4-3-5-13(14)15(24-16)22-12-9-7-11(8-10-12)18(19,20)21/h3-10H,2H2,1H3,(H,22,23,24).
What are the key properties of ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate?
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate has a molecular weight of 361.32 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate is sourced from PubChem (CID 6615271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).