(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one

C14H8Br2F3NO — CID 139081726

IUPAC(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one
SMILESO=C1C[C@@H](C(F)(F)F)Cc2nc3c(Br)cc(Br)cc3cc21
InChIInChI=1S/C14H8Br2F3NO/c15-8-1-6-2-9-11(20-13(6)10(16)5-8)3-7(4-12(9)21)14(17,18)19/h1-2,5,7H,3-4H2/t7-/m0/s1
InChIKeyFULABHNTLGHPON-ZETCQYMHSA-N
MW423.03 g/mol
LogP5.07
Rot. Bonds

About (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one

(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one (PubChem CID 139081726) has the molecular formula C14H8Br2F3NO and a molecular weight of 423.03 g/mol. Its IUPAC name is (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one.

Molecular Properties

Compound Name(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one
PubChem CID139081726
Molecular FormulaC14H8Br2F3NO
Molecular Weight423.03 g/mol
Exact Mass420.89
IUPAC Name(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one
SMILESO=C1C[C@@H](C(F)(F)F)Cc2nc3c(Br)cc(Br)cc3cc21
InChIInChI=1S/C14H8Br2F3NO/c15-8-1-6-2-9-11(20-13(6)10(16)5-8)3-7(4-12(9)21)14(17,18)19/h1-2,5,7H,3-4H2/t7-/m0/s1
InChIKeyFULABHNTLGHPON-ZETCQYMHSA-N
XLogP5.07
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.03
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one?
The IUPAC name of (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one (CID 139081726) is (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one.
What is the SMILES notation for (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one?
The canonical SMILES for (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one is O=C1C[C@@H](C(F)(F)F)Cc2nc3c(Br)cc(Br)cc3cc21.
What is the InChIKey of (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one?
The InChIKey is FULABHNTLGHPON-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H8Br2F3NO/c15-8-1-6-2-9-11(20-13(6)10(16)5-8)3-7(4-12(9)21)14(17,18)19/h1-2,5,7H,3-4H2/t7-/m0/s1.
What are the key properties of (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one?
(3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one has a molecular weight of 423.03 g/mol, XLogP of 5.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5,7-dibromo-3-(trifluoromethyl)-3,4-dihydro-2H-acridin-1-one is sourced from PubChem (CID 139081726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).