4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile

C25H31F2N3O2Si — CID 67505491

IUPAC4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C25H31F2N3O2Si/c1-15(2)33(16(3)4,17(5)6)32-24-12-20(31-7)11-21(25(24)27)23(14-29)30-19-9-8-18(13-28)22(26)10-19/h8-12,15-17,23,30H,1-7H3
InChIKeyHBBJWQWSBKQHAY-UHFFFAOYSA-N
MW471.62 g/mol
LogP7.08
Rot. Bonds9

About 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile

4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile (PubChem CID 67505491) has the molecular formula C25H31F2N3O2Si and a molecular weight of 471.62 g/mol. Its IUPAC name is 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile
PubChem CID67505491
Molecular FormulaC25H31F2N3O2Si
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC Name4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile
SMILESCOc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(F)c2)c1
InChIInChI=1S/C25H31F2N3O2Si/c1-15(2)33(16(3)4,17(5)6)32-24-12-20(31-7)11-21(25(24)27)23(14-29)30-19-9-8-18(13-28)22(26)10-19/h8-12,15-17,23,30H,1-7H3
InChIKeyHBBJWQWSBKQHAY-UHFFFAOYSA-N
XLogP7.08
TPSA78.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.62
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile?
The IUPAC name of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile (CID 67505491) is 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile?
The canonical SMILES for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile is COc1cc(O[Si](C(C)C)(C(C)C)C(C)C)c(F)c(C(C#N)Nc2ccc(C#N)c(F)c2)c1.
What is the InChIKey of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile?
The InChIKey is HBBJWQWSBKQHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O2Si/c1-15(2)33(16(3)4,17(5)6)32-24-12-20(31-7)11-21(25(24)27)23(14-29)30-19-9-8-18(13-28)22(26)10-19/h8-12,15-17,23,30H,1-7H3.
What are the key properties of 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile?
4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile has a molecular weight of 471.62 g/mol, XLogP of 7.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[cyano-[2-fluoro-5-methoxy-3-tri(propan-2-yl)silyloxyphenyl]methyl]amino]-2-fluorobenzonitrile is sourced from PubChem (CID 67505491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).