tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate

C16H16F4N2O2 — CID 155691123

IUPACtert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C(F)F)nc2ccccc2c1C(F)F
InChIInChI=1S/C16H16F4N2O2/c1-16(2,3)24-15(23)22-11-10(13(17)18)8-6-4-5-7-9(8)21-12(11)14(19)20/h4-7,13-14H,1-3H3,(H,22,23)
InChIKeyKUKIMQLTZFCLQD-UHFFFAOYSA-N
MW344.31 g/mol
LogP5.46
Rot. Bonds3

About tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate

tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate (PubChem CID 155691123) has the molecular formula C16H16F4N2O2 and a molecular weight of 344.31 g/mol. Its IUPAC name is tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate
PubChem CID155691123
Molecular FormulaC16H16F4N2O2
Molecular Weight344.31 g/mol
Exact Mass344.11
IUPAC Nametert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1c(C(F)F)nc2ccccc2c1C(F)F
InChIInChI=1S/C16H16F4N2O2/c1-16(2,3)24-15(23)22-11-10(13(17)18)8-6-4-5-7-9(8)21-12(11)14(19)20/h4-7,13-14H,1-3H3,(H,22,23)
InChIKeyKUKIMQLTZFCLQD-UHFFFAOYSA-N
XLogP5.46
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.31
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(hydroxymethyl)quinolin-2-yl]carbamate
CID 118669396
tert-butyl N-(1-phenanthridin-6-ylethyl)carbamate
CID 141472588
tert-butyl N-(4-acetylquinolin-2-yl)carbamate
CID 118689136
tert-butyl N-[4-(acridin-9-ylamino)butyl]carbamate
CID 11291507
tert-butyl N-(2-ethyl-6-fluorophenyl)carbamate
CID 153485690
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]quinoline-2-carboxylic acid
CID 157399195
tert-butyl N-[(1S)-1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 165085489
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenyl-1H-imidazole-5-carboxylic acid
CID 58182168
5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylic acid
CID 67124246
tert-butyl N-phenylcarbamate;ethane;molecular hydrogen
CID 143200199
tert-butyl N-[3-(difluoromethyl)-1-methylindazol-5-yl]carbamate
CID 171512305
tert-butyl N-[2-fluoro-6-(2-methylpropanoyl)phenyl]carbamate
CID 11242993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate (CID 155691123) is tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate is CC(C)(C)OC(=O)Nc1c(C(F)F)nc2ccccc2c1C(F)F.
What is the InChIKey of tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate?
The InChIKey is KUKIMQLTZFCLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O2/c1-16(2,3)24-15(23)22-11-10(13(17)18)8-6-4-5-7-9(8)21-12(11)14(19)20/h4-7,13-14H,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate?
tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate has a molecular weight of 344.31 g/mol, XLogP of 5.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,4-bis(difluoromethyl)quinolin-3-yl]carbamate is sourced from PubChem (CID 155691123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).