4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

C9H16F3N3O — CID 115584037

IUPAC4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O/c1-14-3-2-4-15(6-5-14)8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16)
InChIKeyNTDZDTQXKAKSHF-UHFFFAOYSA-N
MW239.24 g/mol
LogP0.90
Rot. Bonds1

About 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide

4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (PubChem CID 115584037) has the molecular formula C9H16F3N3O and a molecular weight of 239.24 g/mol. Its IUPAC name is 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
PubChem CID115584037
Molecular FormulaC9H16F3N3O
Molecular Weight239.24 g/mol
Exact Mass239.12
IUPAC Name4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H16F3N3O/c1-14-3-2-4-15(6-5-14)8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16)
InChIKeyNTDZDTQXKAKSHF-UHFFFAOYSA-N
XLogP0.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.24
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide (CID 115584037) is 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
The InChIKey is NTDZDTQXKAKSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3N3O/c1-14-3-2-4-15(6-5-14)8(16)13-7-9(10,11)12/h2-7H2,1H3,(H,13,16).
What are the key properties of 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide?
4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide has a molecular weight of 239.24 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 115584037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).