6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

C19H16F3NO — CID 167809986

IUPAC6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H16F3NO/c1-11-7-15(19(20,21)22)4-5-16(11)13-8-12-3-2-6-23-17(24)10-14(9-13)18(12)23/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyPKFFSUZSRWUORC-UHFFFAOYSA-N
MW331.34 g/mol
LogP4.52
Rot. Bonds1

About 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (PubChem CID 167809986) has the molecular formula C19H16F3NO and a molecular weight of 331.34 g/mol. Its IUPAC name is 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.

Molecular Properties

Compound Name6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
PubChem CID167809986
Molecular FormulaC19H16F3NO
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
SMILESCc1cc(C(F)(F)F)ccc1-c1cc2c3c(c1)CC(=O)N3CCC2
InChIInChI=1S/C19H16F3NO/c1-11-7-15(19(20,21)22)4-5-16(11)13-8-12-3-2-6-23-17(24)10-14(9-13)18(12)23/h4-5,7-9H,2-3,6,10H2,1H3
InChIKeyPKFFSUZSRWUORC-UHFFFAOYSA-N
XLogP4.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[3-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 166272856
6-(4-aminophenyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993305
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-(trifluoromethyl)benzamide
CID 7384427
methyl 2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxylate
CID 116993329
6-(2-oxopropyl)-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 116993333
3,4-dimethyl-N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)benzamide
CID 7384436
N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)methanesulfonamide
CID 7161323
6-[2-(3-methylthiophen-2-yl)-1,3-thiazol-4-yl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one
CID 35618593
ethyl 2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-carboxylate
CID 116993198
2-methyl-1-phenyl-4-(trifluoromethyl)benzene;sulfanol
CID 174961722
N,N-diethyl-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-carboxamide
CID 110384283
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753

Frequently Asked Questions

What is the IUPAC name of 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The IUPAC name of 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one (CID 167809986) is 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one.
What is the SMILES notation for 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The canonical SMILES for 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is Cc1cc(C(F)(F)F)ccc1-c1cc2c3c(c1)CC(=O)N3CCC2.
What is the InChIKey of 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
The InChIKey is PKFFSUZSRWUORC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO/c1-11-7-15(19(20,21)22)4-5-16(11)13-8-12-3-2-6-23-17(24)10-14(9-13)18(12)23/h4-5,7-9H,2-3,6,10H2,1H3.
What are the key properties of 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one?
6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one has a molecular weight of 331.34 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-methyl-4-(trifluoromethyl)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one is sourced from PubChem (CID 167809986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).