2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid

C22H22F3NO3 — CID 140957844

IUPAC2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid
SMILESO=C(O)CN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)18-8-6-16(7-9-18)3-2-14-29-20-5-1-4-17-10-12-26(15-21(27)28)13-11-19(17)20/h1-9H,10-15H2,(H,27,28)/b3-2+
InChIKeyDWWBWDYGSGGMLP-NSCUHMNNSA-N
MW405.42 g/mol
LogP4.28
Rot. Bonds6

About 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid

2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid (PubChem CID 140957844) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid
PubChem CID140957844
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid
SMILESO=C(O)CN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C22H22F3NO3/c23-22(24,25)18-8-6-16(7-9-18)3-2-14-29-20-5-1-4-17-10-12-26(15-21(27)28)13-11-19(17)20/h1-9H,10-15H2,(H,27,28)/b3-2+
InChIKeyDWWBWDYGSGGMLP-NSCUHMNNSA-N
XLogP4.28
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid?
The IUPAC name of 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid (CID 140957844) is 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid?
The canonical SMILES for 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid is O=C(O)CN1CCc2cccc(OC/C=C/c3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid?
The InChIKey is DWWBWDYGSGGMLP-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H22F3NO3/c23-22(24,25)18-8-6-16(7-9-18)3-2-14-29-20-5-1-4-17-10-12-26(15-21(27)28)13-11-19(17)20/h1-9H,10-15H2,(H,27,28)/b3-2+.
What are the key properties of 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid?
2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid has a molecular weight of 405.42 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]acetic acid is sourced from PubChem (CID 140957844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).