3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile

C16H11FN4 — CID 63359270

IUPAC3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nncc3ccccc23)c(F)c1
InChIInChI=1S/C16H11FN4/c17-15-7-11(8-18)5-6-13(15)9-19-16-14-4-2-1-3-12(14)10-20-21-16/h1-7,10H,9H2,(H,19,21)
InChIKeyYUMDVIYNIIJVEU-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.25
Rot. Bonds3

About 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile

3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile (PubChem CID 63359270) has the molecular formula C16H11FN4 and a molecular weight of 278.29 g/mol. Its IUPAC name is 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile
PubChem CID63359270
Molecular FormulaC16H11FN4
Molecular Weight278.29 g/mol
Exact Mass278.10
IUPAC Name3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nncc3ccccc23)c(F)c1
InChIInChI=1S/C16H11FN4/c17-15-7-11(8-18)5-6-13(15)9-19-16-14-4-2-1-3-12(14)10-20-21-16/h1-7,10H,9H2,(H,19,21)
InChIKeyYUMDVIYNIIJVEU-UHFFFAOYSA-N
XLogP3.25
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,5-difluorophenyl)methyl]phthalazin-1-amine
CID 63793401
4-[[(3,6-dimethylpyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 65418398
4-[[(6-chloropyrazin-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 133346590
4-[(1,3-benzoxazol-2-ylamino)methyl]-3-fluorobenzonitrile
CID 63359756
N-(2,2-difluoroethyl)phthalazin-1-amine
CID 115407622
2-[(4-cyano-2-fluorophenyl)methylamino]-6-methylpyrimidine-4-carbonitrile
CID 107543250
4-[(3,4-dimethoxyanilino)methyl]-3-fluorobenzonitrile
CID 28575181
3-fluoro-4-[[(5-methyl-2-pyridinyl)amino]methyl]benzonitrile
CID 63359185
3-fluoro-4-[[(6-methylquinazolin-4-yl)amino]methyl]benzonitrile
CID 99814684
4-fluoro-3-[(quinazolin-4-ylamino)methyl]benzonitrile
CID 91643499
[4-[(phthalazin-1-ylamino)methyl]phenyl]methanol
CID 107232258
3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile
CID 115868170

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile (CID 63359270) is 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile is N#Cc1ccc(CNc2nncc3ccccc23)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile?
The InChIKey is YUMDVIYNIIJVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN4/c17-15-7-11(8-18)5-6-13(15)9-19-16-14-4-2-1-3-12(14)10-20-21-16/h1-7,10H,9H2,(H,19,21).
What are the key properties of 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile?
3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile has a molecular weight of 278.29 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(phthalazin-1-ylamino)methyl]benzonitrile is sourced from PubChem (CID 63359270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).