N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

C18H23F2NO3 — CID 3461114

IUPACN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F
InChIInChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyKMJLIBZVRRQDGH-UHFFFAOYSA-N
MW339.38 g/mol
LogP3.85
Rot. Bonds6

About N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide

N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (PubChem CID 3461114) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
PubChem CID3461114
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC NameN-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide
SMILESCOc1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F
InChIInChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22)
InChIKeyKMJLIBZVRRQDGH-UHFFFAOYSA-N
XLogP3.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The IUPAC name of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide (CID 3461114) is N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide.
What is the SMILES notation for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The canonical SMILES for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is COc1cc(C(=O)NC(C)C2CC3CCC2C3)ccc1OC(F)F.
What is the InChIKey of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
The InChIKey is KMJLIBZVRRQDGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-10(14-8-11-3-4-12(14)7-11)21-17(22)13-5-6-15(24-18(19)20)16(9-13)23-2/h5-6,9-12,14,18H,3-4,7-8H2,1-2H3,(H,21,22).
What are the key properties of N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide?
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide has a molecular weight of 339.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-(difluoromethoxy)-3-methoxybenzamide is sourced from PubChem (CID 3461114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).