9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

C12H15ClF3NO — CID 68578438

IUPAC9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCC(c1cccc2c1OCCNC2)C(F)(F)F.Cl
InChIInChI=1S/C12H14F3NO.ClH/c1-8(12(13,14)15)10-4-2-3-9-7-16-5-6-17-11(9)10;/h2-4,8,16H,5-7H2,1H3;1H
InChIKeyZNXDBEMESDITOG-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.26
Rot. Bonds1

About 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride

9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (PubChem CID 68578438) has the molecular formula C12H15ClF3NO and a molecular weight of 281.70 g/mol. Its IUPAC name is 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.

Molecular Properties

Compound Name9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
PubChem CID68578438
Molecular FormulaC12H15ClF3NO
Molecular Weight281.70 g/mol
Exact Mass281.08
IUPAC Name9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride
SMILESCC(c1cccc2c1OCCNC2)C(F)(F)F.Cl
InChIInChI=1S/C12H14F3NO.ClH/c1-8(12(13,14)15)10-4-2-3-9-7-16-5-6-17-11(9)10;/h2-4,8,16H,5-7H2,1H3;1H
InChIKeyZNXDBEMESDITOG-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The IUPAC name of 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride (CID 68578438) is 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride.
What is the SMILES notation for 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The canonical SMILES for 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is CC(c1cccc2c1OCCNC2)C(F)(F)F.Cl.
What is the InChIKey of 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
The InChIKey is ZNXDBEMESDITOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO.ClH/c1-8(12(13,14)15)10-4-2-3-9-7-16-5-6-17-11(9)10;/h2-4,8,16H,5-7H2,1H3;1H.
What are the key properties of 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride?
9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride has a molecular weight of 281.70 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,1,1-trifluoropropan-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine;hydrochloride is sourced from PubChem (CID 68578438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).