N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide

C10H15F3N2O — CID 143562719

IUPACN-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide
SMILESCC1=CCC(NC=O)CN(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O/c1-8-2-3-9(14-7-16)5-15(4-8)6-10(11,12)13/h2,7,9H,3-6H2,1H3,(H,14,16)
InChIKeyRYYYLJKXSFLEMC-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.32
Rot. Bonds3

About N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide

N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide (PubChem CID 143562719) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide.

Molecular Properties

Compound NameN-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide
PubChem CID143562719
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC NameN-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide
SMILESCC1=CCC(NC=O)CN(CC(F)(F)F)C1
InChIInChI=1S/C10H15F3N2O/c1-8-2-3-9(14-7-16)5-15(4-8)6-10(11,12)13/h2,7,9H,3-6H2,1H3,(H,14,16)
InChIKeyRYYYLJKXSFLEMC-UHFFFAOYSA-N
XLogP1.32
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-3-(methylamino)-3,6-dihydro-2H-pyridine-1-carbonyl fluoride
CID 59110317
N-[2-amino-3-ethenylidene-5-(trifluoromethyl)octa-4,6-dienyl]formamide
CID 90860011
N-[2-[propyl-[(2E)-2-[(E)-1,1,1-trifluorobut-2-en-2-yl]penta-2,4-dienyl]amino]ethyl]formamide
CID 144527581
N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-3-yl)formamide;ethane
CID 142314326
N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-3-yl)formamide
CID 142314327

Frequently Asked Questions

What is the IUPAC name of N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide?
The IUPAC name of N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide (CID 143562719) is N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide.
What is the SMILES notation for N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide?
The canonical SMILES for N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide is CC1=CCC(NC=O)CN(CC(F)(F)F)C1.
What is the InChIKey of N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide?
The InChIKey is RYYYLJKXSFLEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-8-2-3-9(14-7-16)5-15(4-8)6-10(11,12)13/h2,7,9H,3-6H2,1H3,(H,14,16).
What are the key properties of N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide?
N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide has a molecular weight of 236.24 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-yl]formamide is sourced from PubChem (CID 143562719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).