4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

C24H22F3NO — CID 118687064

IUPAC4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C24H22F3NO/c1-2-28-15-20-6-3-4-9-22(20)29-23(16-28)18-12-10-17(11-13-18)19-7-5-8-21(14-19)24(25,26)27/h3-14,23H,2,15-16H2,1H3
InChIKeyDRTTXFOFDCRBDU-UHFFFAOYSA-N
MW397.44 g/mol
LogP6.33
Rot. Bonds3

About 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine

4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (PubChem CID 118687064) has the molecular formula C24H22F3NO and a molecular weight of 397.44 g/mol. Its IUPAC name is 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.

Molecular Properties

Compound Name4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
PubChem CID118687064
Molecular FormulaC24H22F3NO
Molecular Weight397.44 g/mol
Exact Mass397.17
IUPAC Name4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine
SMILESCCN1Cc2ccccc2OC(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1
InChIInChI=1S/C24H22F3NO/c1-2-28-15-20-6-3-4-9-22(20)29-23(16-28)18-12-10-17(11-13-18)19-7-5-8-21(14-19)24(25,26)27/h3-14,23H,2,15-16H2,1H3
InChIKeyDRTTXFOFDCRBDU-UHFFFAOYSA-N
XLogP6.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The IUPAC name of 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine (CID 118687064) is 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine.
What is the SMILES notation for 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The canonical SMILES for 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is CCN1Cc2ccccc2OC(c2ccc(-c3cccc(C(F)(F)F)c3)cc2)C1.
What is the InChIKey of 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
The InChIKey is DRTTXFOFDCRBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO/c1-2-28-15-20-6-3-4-9-22(20)29-23(16-28)18-12-10-17(11-13-18)19-7-5-8-21(14-19)24(25,26)27/h3-14,23H,2,15-16H2,1H3.
What are the key properties of 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine?
4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine has a molecular weight of 397.44 g/mol, XLogP of 6.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[4-[3-(trifluoromethyl)phenyl]phenyl]-3,5-dihydro-2H-1,4-benzoxazepine is sourced from PubChem (CID 118687064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).