4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile

C19H21FN2O — CID 87506987

IUPAC4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile
SMILESCOc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NCC(C)C
InChIInChI=1S/C19H21FN2O/c1-12(2)11-22-18-15(10-21)13(3)16(17(20)19(18)23-4)14-8-6-5-7-9-14/h5-9,12,22H,11H2,1-4H3
InChIKeyKVENTKBMMYCVTB-UHFFFAOYSA-N
MW312.39 g/mol
LogP4.75
Rot. Bonds5

About 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile

4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile (PubChem CID 87506987) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile.

Molecular Properties

Compound Name4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile
PubChem CID87506987
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile
SMILESCOc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NCC(C)C
InChIInChI=1S/C19H21FN2O/c1-12(2)11-22-18-15(10-21)13(3)16(17(20)19(18)23-4)14-8-6-5-7-9-14/h5-9,12,22H,11H2,1-4H3
InChIKeyKVENTKBMMYCVTB-UHFFFAOYSA-N
XLogP4.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile?
The IUPAC name of 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile (CID 87506987) is 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile.
What is the SMILES notation for 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile?
The canonical SMILES for 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile is COc1c(F)c(-c2ccccc2)c(C)c(C#N)c1NCC(C)C.
What is the InChIKey of 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile?
The InChIKey is KVENTKBMMYCVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-12(2)11-22-18-15(10-21)13(3)16(17(20)19(18)23-4)14-8-6-5-7-9-14/h5-9,12,22H,11H2,1-4H3.
What are the key properties of 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile?
4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile has a molecular weight of 312.39 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-2-methyl-6-(2-methylpropylamino)-3-phenylbenzonitrile is sourced from PubChem (CID 87506987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).