N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide

C17H18ClF2NO — CID 2966846

IUPACN-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H18ClF2NO/c18-13-5-15(20)14(19)4-12(13)16(22)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11H,1-3,6-8H2,(H,21,22)
InChIKeyXGOOJJFWBKZNHK-UHFFFAOYSA-N
MW325.79 g/mol
LogP4.32
Rot. Bonds2

About N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide

N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide (PubChem CID 2966846) has the molecular formula C17H18ClF2NO and a molecular weight of 325.79 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
PubChem CID2966846
Molecular FormulaC17H18ClF2NO
Molecular Weight325.79 g/mol
Exact Mass325.10
IUPAC NameN-(1-adamantyl)-2-chloro-4,5-difluorobenzamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H18ClF2NO/c18-13-5-15(20)14(19)4-12(13)16(22)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11H,1-3,6-8H2,(H,21,22)
InChIKeyXGOOJJFWBKZNHK-UHFFFAOYSA-N
XLogP4.32
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide?
The IUPAC name of N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide (CID 2966846) is N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide.
What is the SMILES notation for N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide?
The canonical SMILES for N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide is O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide?
The InChIKey is XGOOJJFWBKZNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF2NO/c18-13-5-15(20)14(19)4-12(13)16(22)21-17-6-9-1-10(7-17)3-11(2-9)8-17/h4-5,9-11H,1-3,6-8H2,(H,21,22).
What are the key properties of N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide?
N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide has a molecular weight of 325.79 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-chloro-4,5-difluorobenzamide is sourced from PubChem (CID 2966846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).