ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine

C11H21F3N2 — CID 177183491

IUPACethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine
SMILESCC.CNC1CC=CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2.C2H6/c1-13-8-4-2-3-5-14(6-8)7-9(10,11)12;1-2/h2-3,8,13H,4-7H2,1H3;1-2H3
InChIKeyCXGKUBGFYZRWIR-UHFFFAOYSA-N
MW238.30 g/mol
LogP2.42
Rot. Bonds2

About ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine

ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine (PubChem CID 177183491) has the molecular formula C11H21F3N2 and a molecular weight of 238.30 g/mol. Its IUPAC name is ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine.

Molecular Properties

Compound Nameethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine
PubChem CID177183491
Molecular FormulaC11H21F3N2
Molecular Weight238.30 g/mol
Exact Mass238.17
IUPAC Nameethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine
SMILESCC.CNC1CC=CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H15F3N2.C2H6/c1-13-8-4-2-3-5-14(6-8)7-9(10,11)12;1-2/h2-3,8,13H,4-7H2,1H3;1-2H3
InChIKeyCXGKUBGFYZRWIR-UHFFFAOYSA-N
XLogP2.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-(2,2,2-trifluoroethyl)azetidin-3-amine
CID 84652953
N-methylcyclopent-3-en-1-amine
CID 21306607
N-ethyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine;dihydrochloride
CID 122156751
N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-2-amine
CID 121184370
ethane;5-methyl-4-propan-2-yl-N-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyridin-2-amine
CID 144986362
carbanide;N-methylcyclopent-3-en-1-amine;platinum(4+)
CID 153492119
3-ethyl-N-methyl-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 114507762
N-(3,3-difluorocyclobutyl)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 139013570
N-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-3-amine
CID 119918358
(3S)-N-methyl-1-(trifluoromethyl)pyrrolidin-3-amine
CID 71647901
ethane;4-methyl-1-(2,2,2-trifluoroethyl)piperidine
CID 142345486
(3S,4S)-1-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954338

Frequently Asked Questions

What is the IUPAC name of ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine?
The IUPAC name of ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine (CID 177183491) is ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine.
What is the SMILES notation for ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine?
The canonical SMILES for ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine is CC.CNC1CC=CCN(CC(F)(F)F)C1.
What is the InChIKey of ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine?
The InChIKey is CXGKUBGFYZRWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2.C2H6/c1-13-8-4-2-3-5-14(6-8)7-9(10,11)12;1-2/h2-3,8,13H,4-7H2,1H3;1-2H3.
What are the key properties of ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine?
ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine has a molecular weight of 238.30 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methyl-1-(2,2,2-trifluoroethyl)-2,3,4,7-tetrahydroazepin-3-amine is sourced from PubChem (CID 177183491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).