6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine

C21H14BrClFN3O — CID 118364938

IUPAC6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
SMILESFc1cccc(COc2ccc(Nc3nncc4cc(Br)ccc34)cc2Cl)c1
InChIInChI=1S/C21H14BrClFN3O/c22-15-4-6-18-14(9-15)11-25-27-21(18)26-17-5-7-20(19(23)10-17)28-12-13-2-1-3-16(24)8-13/h1-11H,12H2,(H,26,27)
InChIKeyKFKUBWVSKXYKED-UHFFFAOYSA-N
MW458.72 g/mol
LogP6.51
Rot. Bonds5

About 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine

6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine (PubChem CID 118364938) has the molecular formula C21H14BrClFN3O and a molecular weight of 458.72 g/mol. Its IUPAC name is 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
PubChem CID118364938
Molecular FormulaC21H14BrClFN3O
Molecular Weight458.72 g/mol
Exact Mass457.00
IUPAC Name6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine
SMILESFc1cccc(COc2ccc(Nc3nncc4cc(Br)ccc34)cc2Cl)c1
InChIInChI=1S/C21H14BrClFN3O/c22-15-4-6-18-14(9-15)11-25-27-21(18)26-17-5-7-20(19(23)10-17)28-12-13-2-1-3-16(24)8-13/h1-11H,12H2,(H,26,27)
InChIKeyKFKUBWVSKXYKED-UHFFFAOYSA-N
XLogP6.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxylic acid
CID 141134562
[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]boronic acid
CID 21071164
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 143506997
7-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-N-(2-pyrrolidin-1-ylethyl)-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide;ethane
CID 143506961
4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-methyl-N-propyl-1H-pyrrolo[2,3-d]pyridazine-2-carboxamide
CID 143506950
2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]acetic acid
CID 141203089
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(4-ethylphenyl)quinazolin-4-amine;ethane
CID 171539522
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[3-(2-fluorophenyl)-1,2-oxazol-5-yl]pyrimidin-4-amine
CID 142726436
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]pyrimidin-4-amine
CID 11496868
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
4-[2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]hydrazinyl]quinazolin-6-amine
CID 141177104
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-(3-methoxyphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
CID 23159060

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine?
The IUPAC name of 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine (CID 118364938) is 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine is Fc1cccc(COc2ccc(Nc3nncc4cc(Br)ccc34)cc2Cl)c1.
What is the InChIKey of 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine?
The InChIKey is KFKUBWVSKXYKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrClFN3O/c22-15-4-6-18-14(9-15)11-25-27-21(18)26-17-5-7-20(19(23)10-17)28-12-13-2-1-3-16(24)8-13/h1-11H,12H2,(H,26,27).
What are the key properties of 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine?
6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine has a molecular weight of 458.72 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 118364938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).