N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H17F3N2O — CID 79503614

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)COCCNC1=NCCCCC1
InChIInChI=1S/C10H17F3N2O/c11-10(12,13)8-16-7-6-15-9-4-2-1-3-5-14-9/h1-8H2,(H,14,15)
InChIKeySHOOORLRYSHTKN-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.13
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79503614) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79503614
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)COCCNC1=NCCCCC1
InChIInChI=1S/C10H17F3N2O/c11-10(12,13)8-16-7-6-15-9-4-2-1-3-5-14-9/h1-8H2,(H,14,15)
InChIKeySHOOORLRYSHTKN-UHFFFAOYSA-N
XLogP2.13
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79503614) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)(F)COCCNC1=NCCCCC1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is SHOOORLRYSHTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O/c11-10(12,13)8-16-7-6-15-9-4-2-1-3-5-14-9/h1-8H2,(H,14,15).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 238.25 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79503614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).