1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione

C13H12ClF3N2O2 — CID 64961356

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C13H12ClF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-6-8(13(15,16)17)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,18,20)
InChIKeyMVEWFTVJELMPCG-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.60
Rot. Bonds1

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64961356) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64961356
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(c2cc(C(F)(F)F)ccc2Cl)C1=O
InChIInChI=1S/C13H12ClF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-6-8(13(15,16)17)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,18,20)
InChIKeyMVEWFTVJELMPCG-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione (CID 64961356) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(c2cc(C(F)(F)F)ccc2Cl)C1=O.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is MVEWFTVJELMPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-7-12(21)19(5-4-11(20)18-7)10-6-8(13(15,16)17)2-3-9(10)14/h2-3,6-7H,4-5H2,1H3,(H,18,20).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 320.70 g/mol, XLogP of 2.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64961356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).