4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile

C17H16F2N2O — CID 154848463

IUPAC4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1NCc1c(F)cccc1F
InChIInChI=1S/C17H16F2N2O/c1-11(2)22-17-8-12(9-20)6-7-16(17)21-10-13-14(18)4-3-5-15(13)19/h3-8,11,21H,10H2,1-2H3
InChIKeyYXRMUTCVZLTNPH-UHFFFAOYSA-N
MW302.32 g/mol
LogP4.24
Rot. Bonds5

About 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile

4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile (PubChem CID 154848463) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
PubChem CID154848463
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile
SMILESCC(C)Oc1cc(C#N)ccc1NCc1c(F)cccc1F
InChIInChI=1S/C17H16F2N2O/c1-11(2)22-17-8-12(9-20)6-7-16(17)21-10-13-14(18)4-3-5-15(13)19/h3-8,11,21H,10H2,1-2H3
InChIKeyYXRMUTCVZLTNPH-UHFFFAOYSA-N
XLogP4.24
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
4-[(3-cyanophenyl)methylamino]-3-methoxybenzonitrile
CID 104843630
3-fluoro-4-[[(3-propan-2-yloxy-2-pyridinyl)amino]methyl]benzonitrile
CID 115868170
4-methyl-3-propan-2-yloxybenzonitrile
CID 18424073
3,5-difluoro-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107037876
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
4-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methoxybenzonitrile
CID 107686003
4-acetyl-3-[2-(2,6-difluorophenyl)ethylamino]benzonitrile
CID 133456455
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
4-[(3-bromophenyl)methylamino]-3-methoxybenzonitrile
CID 104843641
4-[(2-cyano-5-fluorophenyl)methylamino]-3-methoxybenzonitrile
CID 104843704
N-(4-cyano-2-propan-2-yloxyphenyl)-2-(cyclobutylmethoxy)acetamide
CID 166301327

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile?
The IUPAC name of 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile (CID 154848463) is 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile?
The canonical SMILES for 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile is CC(C)Oc1cc(C#N)ccc1NCc1c(F)cccc1F.
What is the InChIKey of 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile?
The InChIKey is YXRMUTCVZLTNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-11(2)22-17-8-12(9-20)6-7-16(17)21-10-13-14(18)4-3-5-15(13)19/h3-8,11,21H,10H2,1-2H3.
What are the key properties of 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile?
4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile has a molecular weight of 302.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methylamino]-3-propan-2-yloxybenzonitrile is sourced from PubChem (CID 154848463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).