1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

C21H18F3N3O — CID 154637202

IUPAC1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
SMILESCC(C)C1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1
InChIInChI=1S/C21H18F3N3O/c1-11(2)12-7-18-21(19(28)8-12)25-26-27(18)13-9-16(23)20(17(24)10-13)14-5-3-4-6-15(14)22/h3-6,9-12H,7-8H2,1-2H3
InChIKeyCKUYTADQKNEGIH-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.75
Rot. Bonds3

About 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one

1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one (PubChem CID 154637202) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
PubChem CID154637202
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one
SMILESCC(C)C1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1
InChIInChI=1S/C21H18F3N3O/c1-11(2)12-7-18-21(19(28)8-12)25-26-27(18)13-9-16(23)20(17(24)10-13)14-5-3-4-6-15(14)22/h3-6,9-12H,7-8H2,1-2H3
InChIKeyCKUYTADQKNEGIH-UHFFFAOYSA-N
XLogP4.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one?
The IUPAC name of 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one (CID 154637202) is 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one.
What is the SMILES notation for 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one?
The canonical SMILES for 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one is CC(C)C1CC(=O)c2nnn(-c3cc(F)c(-c4ccccc4F)c(F)c3)c2C1.
What is the InChIKey of 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one?
The InChIKey is CKUYTADQKNEGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c1-11(2)12-7-18-21(19(28)8-12)25-26-27(18)13-9-16(23)20(17(24)10-13)14-5-3-4-6-15(14)22/h3-6,9-12H,7-8H2,1-2H3.
What are the key properties of 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one?
1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one has a molecular weight of 385.39 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(2-fluorophenyl)phenyl]-6-propan-2-yl-6,7-dihydro-5H-benzotriazol-4-one is sourced from PubChem (CID 154637202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).