3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

C16H21F3N2O2 — CID 174445230

IUPAC3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
SMILESCCC1CC(N)c2cc(C(F)(F)F)ccc2N1CCCOC=O
InChIInChI=1S/C16H21F3N2O2/c1-2-12-9-14(20)13-8-11(16(17,18)19)4-5-15(13)21(12)6-3-7-23-10-22/h4-5,8,10,12,14H,2-3,6-7,9,20H2,1H3
InChIKeyCUZSEDOJZZFBTI-UHFFFAOYSA-N
MW330.35 g/mol
LogP3.26
Rot. Bonds6

About 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate

3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (PubChem CID 174445230) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.

Molecular Properties

Compound Name3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
PubChem CID174445230
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
SMILESCCC1CC(N)c2cc(C(F)(F)F)ccc2N1CCCOC=O
InChIInChI=1S/C16H21F3N2O2/c1-2-12-9-14(20)13-8-11(16(17,18)19)4-5-15(13)21(12)6-3-7-23-10-22/h4-5,8,10,12,14H,2-3,6-7,9,20H2,1H3
InChIKeyCUZSEDOJZZFBTI-UHFFFAOYSA-N
XLogP3.26
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trideuterioethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87493631
(2S,4S)-2-cyclopropyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;propyl formate
CID 160804155
3-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate
CID 174456894
2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-4-amine;propan-2-yl formate
CID 174431550
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl 4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 10146742
2,2,2-trideuterioethyl (2R,4S)-4-amino-2-(1,1,2,2,2-pentadeuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 87491854
2-methylsulfanylethyl (2R,4S)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 154072011
1-O-ethyl 4-O-methyl (2R,4S)-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1,4-dicarboxylate
CID 58656818
4-[2-[[(2R)-2-ethyl-1-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 177001695
ethyl 2-ethyl-4-oxo-6-(trifluoromethyl)-2,3-dihydroquinoline-1-carboxylate
CID 11449872
ethyl 2-[4-[(2R,4R)-4-acetyloxy-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]cyclohexyl]acetate
CID 90894948
propyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 57120671

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?
The IUPAC name of 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate (CID 174445230) is 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate.
What is the SMILES notation for 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?
The canonical SMILES for 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is CCC1CC(N)c2cc(C(F)(F)F)ccc2N1CCCOC=O.
What is the InChIKey of 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?
The InChIKey is CUZSEDOJZZFBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-2-12-9-14(20)13-8-11(16(17,18)19)4-5-15(13)21(12)6-3-7-23-10-22/h4-5,8,10,12,14H,2-3,6-7,9,20H2,1H3.
What are the key properties of 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate?
3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate has a molecular weight of 330.35 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]propyl formate is sourced from PubChem (CID 174445230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).