7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

C10H9F4NO — CID 146205394

IUPAC7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESFc1ccc2c(c1)CNC(C(F)(F)F)CO2
InChIInChI=1S/C10H9F4NO/c11-7-1-2-8-6(3-7)4-15-9(5-16-8)10(12,13)14/h1-3,9,15H,4-5H2
InChIKeyAAYOPWBIXUGBCI-UHFFFAOYSA-N
MW235.18 g/mol
LogP2.24
Rot. Bonds

About 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (PubChem CID 146205394) has the molecular formula C10H9F4NO and a molecular weight of 235.18 g/mol. Its IUPAC name is 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.

Molecular Properties

Compound Name7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
PubChem CID146205394
Molecular FormulaC10H9F4NO
Molecular Weight235.18 g/mol
Exact Mass235.06
IUPAC Name7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
SMILESFc1ccc2c(c1)CNC(C(F)(F)F)CO2
InChIInChI=1S/C10H9F4NO/c11-7-1-2-8-6(3-7)4-15-9(5-16-8)10(12,13)14/h1-3,9,15H,4-5H2
InChIKeyAAYOPWBIXUGBCI-UHFFFAOYSA-N
XLogP2.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The IUPAC name of 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine (CID 146205394) is 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine.
What is the SMILES notation for 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The canonical SMILES for 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is Fc1ccc2c(c1)CNC(C(F)(F)F)CO2.
What is the InChIKey of 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
The InChIKey is AAYOPWBIXUGBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F4NO/c11-7-1-2-8-6(3-7)4-15-9(5-16-8)10(12,13)14/h1-3,9,15H,4-5H2.
What are the key properties of 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine?
7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine has a molecular weight of 235.18 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-(trifluoromethyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine is sourced from PubChem (CID 146205394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).