2-adamantyl N-(2,3,4-trifluorophenyl)carbamate

C17H18F3NO2 — CID 56673017

IUPAC2-adamantyl N-(2,3,4-trifluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18F3NO2/c18-12-1-2-13(15(20)14(12)19)21-17(22)23-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H,21,22)
InChIKeyCIJOXJYHHYLVCE-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.48
Rot. Bonds2

About 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate

2-adamantyl N-(2,3,4-trifluorophenyl)carbamate (PubChem CID 56673017) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate.

Molecular Properties

Compound Name2-adamantyl N-(2,3,4-trifluorophenyl)carbamate
PubChem CID56673017
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Name2-adamantyl N-(2,3,4-trifluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)c(F)c1F)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H18F3NO2/c18-12-1-2-13(15(20)14(12)19)21-17(22)23-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H,21,22)
InChIKeyCIJOXJYHHYLVCE-UHFFFAOYSA-N
XLogP4.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate?
The IUPAC name of 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate (CID 56673017) is 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate.
What is the SMILES notation for 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate?
The canonical SMILES for 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate is O=C(Nc1ccc(F)c(F)c1F)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate?
The InChIKey is CIJOXJYHHYLVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c18-12-1-2-13(15(20)14(12)19)21-17(22)23-16-10-4-8-3-9(6-10)7-11(16)5-8/h1-2,8-11,16H,3-7H2,(H,21,22).
What are the key properties of 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate?
2-adamantyl N-(2,3,4-trifluorophenyl)carbamate has a molecular weight of 325.33 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl N-(2,3,4-trifluorophenyl)carbamate is sourced from PubChem (CID 56673017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).