[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

C19H21ClFNO3 — CID 3259548

IUPAC[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H21ClFNO3/c20-15-6-14(21)1-2-16(15)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23)
InChIKeyIWOAYXYEZMWNMP-UHFFFAOYSA-N
MW365.83 g/mol
LogP4.18
Rot. Bonds4

About [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3259548) has the molecular formula C19H21ClFNO3 and a molecular weight of 365.83 g/mol. Its IUPAC name is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3259548
Molecular FormulaC19H21ClFNO3
Molecular Weight365.83 g/mol
Exact Mass365.12
IUPAC Name[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl
InChIInChI=1S/C19H21ClFNO3/c20-15-6-14(21)1-2-16(15)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23)
InChIKeyIWOAYXYEZMWNMP-UHFFFAOYSA-N
XLogP4.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.83
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate (CID 3259548) is [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1ccc(F)cc1Cl.
What is the InChIKey of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is IWOAYXYEZMWNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO3/c20-15-6-14(21)1-2-16(15)22-17(23)10-25-18(24)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,22,23).
What are the key properties of [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate?
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 365.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-fluoroanilino)-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3259548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).