ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate

C20H17F3N4O2 — CID 3746019

IUPACethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(N)c2ccccc2C(n2nnc3ccccc32)C1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-2-29-19(28)15-16(20(21,22)23)18(12-8-4-3-7-11(12)17(15)24)27-14-10-6-5-9-13(14)25-26-27/h3-10,16,18H,2,24H2,1H3
InChIKeyHVOSPHGAMRMICN-UHFFFAOYSA-N
MW402.38 g/mol
LogP3.45
Rot. Bonds3

About ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate

ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (PubChem CID 3746019) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
PubChem CID3746019
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Nameethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
SMILESCCOC(=O)C1=C(N)c2ccccc2C(n2nnc3ccccc32)C1C(F)(F)F
InChIInChI=1S/C20H17F3N4O2/c1-2-29-19(28)15-16(20(21,22)23)18(12-8-4-3-7-11(12)17(15)24)27-14-10-6-5-9-13(14)25-26-27/h3-10,16,18H,2,24H2,1H3
InChIKeyHVOSPHGAMRMICN-UHFFFAOYSA-N
XLogP3.45
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The IUPAC name of ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate (CID 3746019) is ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate.
What is the SMILES notation for ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The canonical SMILES for ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is CCOC(=O)C1=C(N)c2ccccc2C(n2nnc3ccccc32)C1C(F)(F)F.
What is the InChIKey of ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
The InChIKey is HVOSPHGAMRMICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-2-29-19(28)15-16(20(21,22)23)18(12-8-4-3-7-11(12)17(15)24)27-14-10-6-5-9-13(14)25-26-27/h3-10,16,18H,2,24H2,1H3.
What are the key properties of ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate?
ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate has a molecular weight of 402.38 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate is sourced from PubChem (CID 3746019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).