8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

C18H21ClF3N3 — CID 146588997

IUPAC8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESFC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCCCC4)CC1
InChIInChI=1S/C18H21ClF3N3/c19-17-13-4-2-1-3-5-14(13)23-16-10-15(24-25(16)17)11-6-8-12(9-7-11)18(20,21)22/h10-12H,1-9H2
InChIKeyQVFKFENQWSYDFB-UHFFFAOYSA-N
MW371.83 g/mol
LogP5.49
Rot. Bonds1

About 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 146588997) has the molecular formula C18H21ClF3N3 and a molecular weight of 371.83 g/mol. Its IUPAC name is 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID146588997
Molecular FormulaC18H21ClF3N3
Molecular Weight371.83 g/mol
Exact Mass371.14
IUPAC Name8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESFC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCCCC4)CC1
InChIInChI=1S/C18H21ClF3N3/c19-17-13-4-2-1-3-5-14(13)23-16-10-15(24-25(16)17)11-6-8-12(9-7-11)18(20,21)22/h10-12H,1-9H2
InChIKeyQVFKFENQWSYDFB-UHFFFAOYSA-N
XLogP5.49
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.83
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-chloro-8-methyl-2-[4-(trifluoromethyl)cyclohexyl]-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazoline
CID 142428710
2-chloro-11-(4-methylphenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269902
7-chloro-2-cyclopropyl-5,6-dimethylpyrazolo[1,5-a]pyrimidine
CID 82269862
2-chloro-11-(3-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 18524600
2-chloro-11-pentan-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269894
1-[4-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]piperazin-1-yl]ethanone
CID 95798980
1-methyl-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidin-2-one
CID 169049529
methyl (3S)-3-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]piperidine-1-carboxylate
CID 162724032
2-chloro-11-pyridin-3-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 82269909
6-ethyl-5-methyl-7-[(3R)-piperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 169049592
5,6-dimethyl-7-[(3S,4S)-4-methylpiperidin-3-yl]-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidine
CID 162724005
N',N'-dimethyl-N-[2-(oxan-4-yl)-5,6,7,8-tetrahydropyrazolo[5,1-b]quinazolin-9-yl]ethane-1,2-diamine
CID 95798984

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 146588997) is 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.
What is the SMILES notation for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is FC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCCCC4)CC1.
What is the InChIKey of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is QVFKFENQWSYDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N3/c19-17-13-4-2-1-3-5-14(13)23-16-10-15(24-25(16)17)11-6-8-12(9-7-11)18(20,21)22/h10-12H,1-9H2.
What are the key properties of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 371.83 g/mol, XLogP of 5.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 146588997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).