propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C16H16F7NO2 — CID 150510773

IUPACpropan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC(C(F)(F)F)C1CF
InChIInChI=1S/C16H16F7NO2/c1-8(2)26-14(25)24-12-5-3-4-10(15(18,19)20)9(12)6-11(13(24)7-17)16(21,22)23/h3-5,8,11,13H,6-7H2,1-2H3
InChIKeyHZTZHPMAJPYDQD-UHFFFAOYSA-N
MW387.30 g/mol
LogP5.13
Rot. Bonds2

About propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 150510773) has the molecular formula C16H16F7NO2 and a molecular weight of 387.30 g/mol. Its IUPAC name is propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID150510773
Molecular FormulaC16H16F7NO2
Molecular Weight387.30 g/mol
Exact Mass387.11
IUPAC Namepropan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC(C(F)(F)F)C1CF
InChIInChI=1S/C16H16F7NO2/c1-8(2)26-14(25)24-12-5-3-4-10(15(18,19)20)9(12)6-11(13(24)7-17)16(21,22)23/h3-5,8,11,13H,6-7H2,1-2H3
InChIKeyHZTZHPMAJPYDQD-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.30
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 150510773) is propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)OC(=O)N1c2cccc(C(F)(F)F)c2CC(C(F)(F)F)C1CF.
What is the InChIKey of propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is HZTZHPMAJPYDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F7NO2/c1-8(2)26-14(25)24-12-5-3-4-10(15(18,19)20)9(12)6-11(13(24)7-17)16(21,22)23/h3-5,8,11,13H,6-7H2,1-2H3.
What are the key properties of propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 387.30 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(fluoromethyl)-3,5-bis(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 150510773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).