4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride

C14H18ClF3N2O — CID 162312025

IUPAC4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride
SMILESCl.FC(F)(F)CN1CCOc2cc3c(cc21)CCNCC3
InChIInChI=1S/C14H17F3N2O.ClH/c15-14(16,17)9-19-5-6-20-13-8-11-2-4-18-3-1-10(11)7-12(13)19;/h7-8,18H,1-6,9H2;1H
InChIKeyGBSMLBFKNPXSFH-UHFFFAOYSA-N
MW322.76 g/mol
LogP2.56
Rot. Bonds1

About 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride

4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride (PubChem CID 162312025) has the molecular formula C14H18ClF3N2O and a molecular weight of 322.76 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride
PubChem CID162312025
Molecular FormulaC14H18ClF3N2O
Molecular Weight322.76 g/mol
Exact Mass322.11
IUPAC Name4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride
SMILESCl.FC(F)(F)CN1CCOc2cc3c(cc21)CCNCC3
InChIInChI=1S/C14H17F3N2O.ClH/c15-14(16,17)9-19-5-6-20-13-8-11-2-4-18-3-1-10(11)7-12(13)19;/h7-8,18H,1-6,9H2;1H
InChIKeyGBSMLBFKNPXSFH-UHFFFAOYSA-N
XLogP2.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.76
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride?
The IUPAC name of 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride (CID 162312025) is 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride is Cl.FC(F)(F)CN1CCOc2cc3c(cc21)CCNCC3.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride?
The InChIKey is GBSMLBFKNPXSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.ClH/c15-14(16,17)9-19-5-6-20-13-8-11-2-4-18-3-1-10(11)7-12(13)19;/h7-8,18H,1-6,9H2;1H.
What are the key properties of 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride?
4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride has a molecular weight of 322.76 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)-3,6,7,8,9,10-hexahydro-2H-[1,4]oxazino[2,3-h][3]benzazepine;hydrochloride is sourced from PubChem (CID 162312025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).