3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile

C16H18FN3 — CID 66413313

IUPAC3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
SMILESCCCn1cccc1CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C16H18FN3/c1-3-6-20-7-4-5-14(20)11-19-16-9-13(10-18)8-15(17)12(16)2/h4-5,7-9,19H,3,6,11H2,1-2H3
InChIKeyCCWSWRFXACFPNW-UHFFFAOYSA-N
MW271.34 g/mol
LogP3.83
Rot. Bonds5

About 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile

3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile (PubChem CID 66413313) has the molecular formula C16H18FN3 and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
PubChem CID66413313
Molecular FormulaC16H18FN3
Molecular Weight271.34 g/mol
Exact Mass271.15
IUPAC Name3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile
SMILESCCCn1cccc1CNc1cc(C#N)cc(F)c1C
InChIInChI=1S/C16H18FN3/c1-3-6-20-7-4-5-14(20)11-19-16-9-13(10-18)8-15(17)12(16)2/h4-5,7-9,19H,3,6,11H2,1-2H3
InChIKeyCCWSWRFXACFPNW-UHFFFAOYSA-N
XLogP3.83
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The IUPAC name of 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile (CID 66413313) is 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile is CCCn1cccc1CNc1cc(C#N)cc(F)c1C.
What is the InChIKey of 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
The InChIKey is CCWSWRFXACFPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3/c1-3-6-20-7-4-5-14(20)11-19-16-9-13(10-18)8-15(17)12(16)2/h4-5,7-9,19H,3,6,11H2,1-2H3.
What are the key properties of 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile?
3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile has a molecular weight of 271.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[(1-propylpyrrol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 66413313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).