4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine

C18H16ClFN2O2 — CID 145071465

IUPAC4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine
SMILESC=C(Oc1ccc(C#N)cc1)C(=O)c1cccc(F)c1Cl.CNC
InChIInChI=1S/C16H9ClFNO2.C2H7N/c1-10(21-12-7-5-11(9-19)6-8-12)16(20)13-3-2-4-14(18)15(13)17;1-3-2/h2-8H,1H2;3H,1-2H3
InChIKeyPISOMBUZLXMSHN-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.96
Rot. Bonds4

About 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine

4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine (PubChem CID 145071465) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine.

Molecular Properties

Compound Name4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine
PubChem CID145071465
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC Name4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine
SMILESC=C(Oc1ccc(C#N)cc1)C(=O)c1cccc(F)c1Cl.CNC
InChIInChI=1S/C16H9ClFNO2.C2H7N/c1-10(21-12-7-5-11(9-19)6-8-12)16(20)13-3-2-4-14(18)15(13)17;1-3-2/h2-8H,1H2;3H,1-2H3
InChIKeyPISOMBUZLXMSHN-UHFFFAOYSA-N
XLogP3.96
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4-cyanophenyl) 2,6-difluorobenzoate
CID 532326
4-(2-acetyl-6-fluorophenoxy)benzonitrile
CID 114058519
2-chloro-N-(2-cyanopropan-2-yl)-3-fluorobenzamide
CID 79035909
4-[3-(4-methylsulfonylphenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile
CID 130303723
2-chloro-N-(3-cyanophenyl)-3-fluorobenzamide
CID 79035948
2-chloro-N-(3-cyanopentan-3-yl)-3-fluorobenzamide
CID 81454599
4-[2-(2-fluorophenyl)-2-oxoethoxy]benzonitrile
CID 2440861
2-chloro-N-(3-cyanophenyl)-3-fluoro-N-methylbenzamide
CID 79035918
3-(2-chloro-3-fluorophenyl)-3-oxopropanenitrile
CID 81454737
2-(4-cyanophenoxy)-N-(2,6-difluorophenyl)propanamide
CID 51158907
2-chloro-N-(2-cyano-3-fluorophenyl)-3-fluorobenzamide
CID 79035734
3-(2-chloro-3-fluorobenzoyl)-1H-indole-6-carbonitrile
CID 107916761

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine?
The IUPAC name of 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine (CID 145071465) is 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine.
What is the SMILES notation for 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine?
The canonical SMILES for 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine is C=C(Oc1ccc(C#N)cc1)C(=O)c1cccc(F)c1Cl.CNC.
What is the InChIKey of 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine?
The InChIKey is PISOMBUZLXMSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClFNO2.C2H7N/c1-10(21-12-7-5-11(9-19)6-8-12)16(20)13-3-2-4-14(18)15(13)17;1-3-2/h2-8H,1H2;3H,1-2H3.
What are the key properties of 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine?
4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine has a molecular weight of 346.79 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-3-fluorophenyl)-3-oxoprop-1-en-2-yl]oxybenzonitrile;N-methylmethanamine is sourced from PubChem (CID 145071465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).