[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate

C14H10F6N2O3 — CID 137368021

IUPAC[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate
SMILESNC(COc1ccnc2cc(C(F)(F)F)ccc12)OC(=O)C(F)(F)F
InChIInChI=1S/C14H10F6N2O3/c15-13(16,17)7-1-2-8-9(5-7)22-4-3-10(8)24-6-11(21)25-12(23)14(18,19)20/h1-5,11H,6,21H2
InChIKeyKHZZSQZGPGUNHO-UHFFFAOYSA-N
MW368.23 g/mol
LogP3.02
Rot. Bonds4

About [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate

[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate (PubChem CID 137368021) has the molecular formula C14H10F6N2O3 and a molecular weight of 368.23 g/mol. Its IUPAC name is [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate
PubChem CID137368021
Molecular FormulaC14H10F6N2O3
Molecular Weight368.23 g/mol
Exact Mass368.06
IUPAC Name[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate
SMILESNC(COc1ccnc2cc(C(F)(F)F)ccc12)OC(=O)C(F)(F)F
InChIInChI=1S/C14H10F6N2O3/c15-13(16,17)7-1-2-8-9(5-7)22-4-3-10(8)24-6-11(21)25-12(23)14(18,19)20/h1-5,11H,6,21H2
InChIKeyKHZZSQZGPGUNHO-UHFFFAOYSA-N
XLogP3.02
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl]carbamate
CID 142503862
1,1-difluoro-1-[7-(trifluoromethyl)quinolin-4-yl]sulfanylpropan-2-one
CID 10758107
ethyl 4-ethoxyquinoline-7-carboxylate
CID 91667888
[7-(trifluoromethyl)quinolin-4-yl]hydrazine
CID 15585954
4-[[[7-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164580415
4-methoxy-7-(trifluoromethyl)quinoline;7-(trifluoromethyl)-1H-quinolin-4-one
CID 160718502
[7-[[(3-fluoro-2-pyridinyl)-[4-(trifluoromethyl)phenyl]methyl]carbamoyl]quinolin-4-yl] 2,2,2-trifluoroacetate
CID 90217040
tert-butyl 2-[[7-(trifluoromethyl)quinoline-4-carbonyl]amino]acetate
CID 170539767
pyridin-2-yl-[7-(trifluoromethyl)quinolin-4-yl]methanone
CID 125474108
2-N-[7-(trifluoromethyl)quinolin-4-yl]propane-1,2-diamine
CID 10825833
N-ethyl-2-[[7-(trifluoromethyl)quinolin-4-yl]amino]acetamide
CID 86802912
2,2-dimethyl-N-[2-[[7-(trifluoromethyl)quinolin-4-yl]amino]ethyl]propanamide
CID 133402575

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate (CID 137368021) is [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate is NC(COc1ccnc2cc(C(F)(F)F)ccc12)OC(=O)C(F)(F)F.
What is the InChIKey of [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate?
The InChIKey is KHZZSQZGPGUNHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N2O3/c15-13(16,17)7-1-2-8-9(5-7)22-4-3-10(8)24-6-11(21)25-12(23)14(18,19)20/h1-5,11H,6,21H2.
What are the key properties of [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate?
[1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate has a molecular weight of 368.23 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-[7-(trifluoromethyl)quinolin-4-yl]oxyethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 137368021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).