[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

C20H21ClF3NO3 — CID 3910717

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3NO3/c21-15-2-1-14(20(22,23)24)6-16(15)25-17(26)10-28-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26)
InChIKeyLFMMYQPNHGUTNW-UHFFFAOYSA-N
MW415.84 g/mol
LogP5.06
Rot. Bonds4

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (PubChem CID 3910717) has the molecular formula C20H21ClF3NO3 and a molecular weight of 415.84 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
PubChem CID3910717
Molecular FormulaC20H21ClF3NO3
Molecular Weight415.84 g/mol
Exact Mass415.12
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate
SMILESO=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H21ClF3NO3/c21-15-2-1-14(20(22,23)24)6-16(15)25-17(26)10-28-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26)
InChIKeyLFMMYQPNHGUTNW-UHFFFAOYSA-N
XLogP5.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.84
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate (CID 3910717) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate is O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
The InChIKey is LFMMYQPNHGUTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3NO3/c21-15-2-1-14(20(22,23)24)6-16(15)25-17(26)10-28-18(27)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13H,3-5,7-10H2,(H,25,26).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate has a molecular weight of 415.84 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] adamantane-1-carboxylate is sourced from PubChem (CID 3910717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).