6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine

C16H13ClFN3O — CID 168957431

IUPAC6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine
SMILESCOc1ccc(CNc2nncc3cc(Cl)cc(F)c23)cc1
InChIInChI=1S/C16H13ClFN3O/c1-22-13-4-2-10(3-5-13)8-19-16-15-11(9-20-21-16)6-12(17)7-14(15)18/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyRWALKVXYSGWMNG-UHFFFAOYSA-N
MW317.75 g/mol
LogP4.04
Rot. Bonds4

About 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine

6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine (PubChem CID 168957431) has the molecular formula C16H13ClFN3O and a molecular weight of 317.75 g/mol. Its IUPAC name is 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine.

Molecular Properties

Compound Name6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine
PubChem CID168957431
Molecular FormulaC16H13ClFN3O
Molecular Weight317.75 g/mol
Exact Mass317.07
IUPAC Name6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine
SMILESCOc1ccc(CNc2nncc3cc(Cl)cc(F)c23)cc1
InChIInChI=1S/C16H13ClFN3O/c1-22-13-4-2-10(3-5-13)8-19-16-15-11(9-20-21-16)6-12(17)7-14(15)18/h2-7,9H,8H2,1H3,(H,19,21)
InChIKeyRWALKVXYSGWMNG-UHFFFAOYSA-N
XLogP4.04
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-[(4-methoxyphenyl)methyl]pyridazin-3-amine
CID 134419132
3,5-dichloro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 29285859
3-fluoro-N-[(4-methoxyphenyl)methyl]pyridin-2-amine
CID 62735098
3,5-dichloro-N-[(4-methoxyphenyl)methyl]aniline
CID 23994439
3-bromo-6-chloro-N-[(4-methoxyphenyl)methyl]quinolin-2-amine
CID 66800577
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-(5-chloro-2-methylphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951241
5-N-(5-chloro-2-methoxyphenyl)-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951247
2-bromo-5-chloro-N-[(4-methoxyphenyl)methyl]pyridin-3-amine
CID 58268233
5-N-[(4-fluorophenyl)methyl]-3-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112949865
2,6-dichloro-4-fluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 83077206
2-[4-[[(5-chloro-3-fluoro-2-pyridinyl)amino]methyl]phenoxy]-N-methylacetamide
CID 86778558

Frequently Asked Questions

What is the IUPAC name of 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine?
The IUPAC name of 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine (CID 168957431) is 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine.
What is the SMILES notation for 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine?
The canonical SMILES for 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine is COc1ccc(CNc2nncc3cc(Cl)cc(F)c23)cc1.
What is the InChIKey of 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine?
The InChIKey is RWALKVXYSGWMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O/c1-22-13-4-2-10(3-5-13)8-19-16-15-11(9-20-21-16)6-12(17)7-14(15)18/h2-7,9H,8H2,1H3,(H,19,21).
What are the key properties of 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine?
6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine has a molecular weight of 317.75 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-fluoro-N-[(4-methoxyphenyl)methyl]phthalazin-1-amine is sourced from PubChem (CID 168957431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).