tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

C16H23F2NO2 — CID 164752483

IUPACtert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC=C1C1=CCC(F)(F)CC1
InChIInChI=1S/C16H23F2NO2/c1-15(2,3)21-14(20)19-11-5-4-6-13(19)12-7-9-16(17,18)10-8-12/h6-7H,4-5,8-11H2,1-3H3
InChIKeyYUPRZDJUDQNUGC-UHFFFAOYSA-N
MW299.36 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 164752483) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID164752483
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC Nametert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC=C1C1=CCC(F)(F)CC1
InChIInChI=1S/C16H23F2NO2/c1-15(2,3)21-14(20)19-11-5-4-6-13(19)12-7-9-16(17,18)10-8-12/h6-7H,4-5,8-11H2,1-3H3
InChIKeyYUPRZDJUDQNUGC-UHFFFAOYSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-[2-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 129171788
tert-butyl 3,3-difluoro-2-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]piperidine-1-carboxylate
CID 156749688
tert-butyl (3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113410
tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169115039
(3S)-6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 169751203
6-(4,4-difluorocyclohexen-1-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylic acid
CID 169751204
tert-butyl 6-(4,4-difluorocyclohexyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 172118043
tert-butyl 6-(cyclopenten-1-yl)-4-(trifluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 176244666
tert-Butyl 4-(3,3,3-trifluoroprop-1-en-2-yl)-3,6-dihydropyridine-1(2H)-carboxylate
CID 168023431
Tert-butyl 3-(4,4,4-trifluorobutyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973088
Tert-butyl 3-(3,4,4-trifluorobut-3-enyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973089
Tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 164752483) is tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC=C1C1=CCC(F)(F)CC1.
What is the InChIKey of tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YUPRZDJUDQNUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-15(2,3)21-14(20)19-11-5-4-6-13(19)12-7-9-16(17,18)10-8-12/h6-7H,4-5,8-11H2,1-3H3.
What are the key properties of tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 299.36 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(4,4-difluorocyclohexen-1-yl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 164752483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).