1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene

C30H26F3N — CID 174546788

IUPAC1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(C(F)(F)F)ccc1=3
InChIInChI=1S/C20H17F3.C10H9N/c1-12-3-2-4-17-15(12)9-10-18-16-8-6-14(20(21,22)23)11-13(16)5-7-19(17)18;1-2-4-10-6-8-11-7-5-9(10)3-1/h5-6,8-11H,2-4,7H2,1H3;1-5,7-8H,6H2
InChIKeyFRBCRJURUSYCJA-UHFFFAOYSA-N
MW457.54 g/mol
LogP6.12
Rot. Bonds

About 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene

1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene (PubChem CID 174546788) has the molecular formula C30H26F3N and a molecular weight of 457.54 g/mol. Its IUPAC name is 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene.

Molecular Properties

Compound Name1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene
PubChem CID174546788
Molecular FormulaC30H26F3N
Molecular Weight457.54 g/mol
Exact Mass457.20
IUPAC Name1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene
SMILESC1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(C(F)(F)F)ccc1=3
InChIInChI=1S/C20H17F3.C10H9N/c1-12-3-2-4-17-15(12)9-10-18-16-8-6-14(20(21,22)23)11-13(16)5-7-19(17)18;1-2-4-10-6-8-11-7-5-9(10)3-1/h5-6,8-11H,2-4,7H2,1H3;1-5,7-8H,6H2
InChIKeyFRBCRJURUSYCJA-UHFFFAOYSA-N
XLogP6.12
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene?
The IUPAC name of 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene (CID 174546788) is 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene.
What is the SMILES notation for 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene?
The canonical SMILES for 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene is C1=Cc2ccccc2CC=N1.CC1=c2ccc3c(c2CCC1)CC=c1cc(C(F)(F)F)ccc1=3.
What is the InChIKey of 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene?
The InChIKey is FRBCRJURUSYCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3.C10H9N/c1-12-3-2-4-17-15(12)9-10-18-16-8-6-14(20(21,22)23)11-13(16)5-7-19(17)18;1-2-4-10-6-8-11-7-5-9(10)3-1/h5-6,8-11H,2-4,7H2,1H3;1-5,7-8H,6H2.
What are the key properties of 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene?
1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene has a molecular weight of 457.54 g/mol, XLogP of 6.12, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-3-benzazepine;1-methyl-8-(trifluoromethyl)-2,3,4,5-tetrahydrochrysene is sourced from PubChem (CID 174546788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).