tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

C18H23F3N2O2 — CID 154450579

IUPACtert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)C1CC1
InChIInChI=1S/C18H23F3N2O2/c1-16(2,3)25-15(24)23-14-7-6-13(18(19,20)21)10-11(14)8-9-17(23,22)12-4-5-12/h6-7,10,12H,4-5,8-9,22H2,1-3H3
InChIKeyKIZGRHTWGZFORS-UHFFFAOYSA-N
MW356.39 g/mol
LogP4.46
Rot. Bonds1

About tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate

tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (PubChem CID 154450579) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
PubChem CID154450579
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Nametert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)C1CC1
InChIInChI=1S/C18H23F3N2O2/c1-16(2,3)25-15(24)23-14-7-6-13(18(19,20)21)10-11(14)8-9-17(23,22)12-4-5-12/h6-7,10,12H,4-5,8-9,22H2,1-3H3
InChIKeyKIZGRHTWGZFORS-UHFFFAOYSA-N
XLogP4.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-(hydroxymethyl)-5-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 175968709
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
propan-2-yl 2-amino-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 143173752
tert-butyl 3-fluoro-2-oxo-5-(trifluoromethyl)-3H-indole-1-carboxylate
CID 135072984
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl (10aS)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 70005026
tert-butyl (4R,10aR)-4-methyl-7-(trifluoromethyl)-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indole-2-carboxylate
CID 69420196
(6-ethoxy-6-oxohexyl) 2-amino-2-ethyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate
CID 141123933
tert-butyl (3S)-3-[(1R)-2-amino-1-hydroxyethyl]-7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130429483
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
2-(2,2,2-trideuterioethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 159934935
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The IUPAC name of tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate (CID 154450579) is tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is CC(C)(C)OC(=O)N1c2ccc(C(F)(F)F)cc2CCC1(N)C1CC1.
What is the InChIKey of tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
The InChIKey is KIZGRHTWGZFORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-16(2,3)25-15(24)23-14-7-6-13(18(19,20)21)10-11(14)8-9-17(23,22)12-4-5-12/h6-7,10,12H,4-5,8-9,22H2,1-3H3.
What are the key properties of tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate?
tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 4.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-2-cyclopropyl-6-(trifluoromethyl)-3,4-dihydroquinoline-1-carboxylate is sourced from PubChem (CID 154450579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).