6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine

C17H13BrF3N3 — CID 171503898

IUPAC6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccc(Br)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(16(11)19)17(20)21)23-15-8-22-24-14-6-5-10(18)7-13(14)15/h2-9,17H,1H3,(H,23,24)/t9-/m1/s1
InChIKeyVVDVHXWOXHGTKW-SECBINFHSA-N
MW396.21 g/mol
LogP5.64
Rot. Bonds4

About 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine

6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine (PubChem CID 171503898) has the molecular formula C17H13BrF3N3 and a molecular weight of 396.21 g/mol. Its IUPAC name is 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
PubChem CID171503898
Molecular FormulaC17H13BrF3N3
Molecular Weight396.21 g/mol
Exact Mass395.02
IUPAC Name6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine
SMILESC[C@@H](Nc1cnnc2ccc(Br)cc12)c1cccc(C(F)F)c1F
InChIInChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(16(11)19)17(20)21)23-15-8-22-24-14-6-5-10(18)7-13(14)15/h2-9,17H,1H3,(H,23,24)/t9-/m1/s1
InChIKeyVVDVHXWOXHGTKW-SECBINFHSA-N
XLogP5.64
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.21
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine?
The IUPAC name of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine (CID 171503898) is 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine?
The canonical SMILES for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine is C[C@@H](Nc1cnnc2ccc(Br)cc12)c1cccc(C(F)F)c1F.
What is the InChIKey of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine?
The InChIKey is VVDVHXWOXHGTKW-SECBINFHSA-N. The full InChI is InChI=1S/C17H13BrF3N3/c1-9(11-3-2-4-12(16(11)19)17(20)21)23-15-8-22-24-14-6-5-10(18)7-13(14)15/h2-9,17H,1H3,(H,23,24)/t9-/m1/s1.
What are the key properties of 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine?
6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine has a molecular weight of 396.21 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]cinnolin-4-amine is sourced from PubChem (CID 171503898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).