3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

C18H18F3NO — CID 70228847

IUPAC3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2ccc(O)cc2C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3NO/c1-22-9-8-13-4-7-15(23)10-16(13)17(11-22)12-2-5-14(6-3-12)18(19,20)21/h2-7,10,17,23H,8-9,11H2,1H3
InChIKeyCZWOJFHVVFYFSE-UHFFFAOYSA-N
MW321.34 g/mol
LogP4.03
Rot. Bonds1

About 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol

3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (PubChem CID 70228847) has the molecular formula C18H18F3NO and a molecular weight of 321.34 g/mol. Its IUPAC name is 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.

Molecular Properties

Compound Name3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
PubChem CID70228847
Molecular FormulaC18H18F3NO
Molecular Weight321.34 g/mol
Exact Mass321.13
IUPAC Name3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol
SMILESCN1CCc2ccc(O)cc2C(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C18H18F3NO/c1-22-9-8-13-4-7-15(23)10-16(13)17(11-22)12-2-5-14(6-3-12)18(19,20)21/h2-7,10,17,23H,8-9,11H2,1H3
InChIKeyCZWOJFHVVFYFSE-UHFFFAOYSA-N
XLogP4.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Skf-75670
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HS665
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Preclamol, (A+-)-
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SK&F 75670
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SKF 77434 hydrobromide
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3-(2-((Cyclopropylmethyl)(phenethyl)amino)ethyl)phenol
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7-Methyl-5,6,7,8,9,14-hexahydrodibenzo[d,g]azecin-3-ol
CID 11558055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The IUPAC name of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol (CID 70228847) is 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol.
What is the SMILES notation for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The canonical SMILES for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is CN1CCc2ccc(O)cc2C(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
The InChIKey is CZWOJFHVVFYFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO/c1-22-9-8-13-4-7-15(23)10-16(13)17(11-22)12-2-5-14(6-3-12)18(19,20)21/h2-7,10,17,23H,8-9,11H2,1H3.
What are the key properties of 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol?
3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol has a molecular weight of 321.34 g/mol, XLogP of 4.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[4-(trifluoromethyl)phenyl]-1,2,4,5-tetrahydro-3-benzazepin-7-ol is sourced from PubChem (CID 70228847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).