1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

About 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid

1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 56999084) has the molecular formula C22H20Cl2FNO3 and a molecular weight of 436.31 g/mol. Its IUPAC name is 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name	1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID	56999084
Molecular Formula	C22H20Cl2FNO3
Molecular Weight	436.31 g/mol
Exact Mass	435.08
IUPAC Name	1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid
SMILES	CC1(C)C(CC(Cl)Cl)C1(C(=O)O)C(C#N)c1ccc(F)c(Oc2ccccc2)c1
InChI	InChI=1S/C22H20Cl2FNO3/c1-21(2)18(11-19(23)24)22(21,20(27)28)15(12-26)13-8-9-16(25)17(10-13)29-14-6-4-3-5-7-14/h3-10,15,18-19H,11H2,1-2H3,(H,27,28)
InChIKey	KCTPFWQHNNPMKK-UHFFFAOYSA-N
XLogP	6.15
TPSA	70.32 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.31
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?

The IUPAC name of 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid (CID 56999084) is 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(CC(Cl)Cl)C1(C(=O)O)C(C#N)c1ccc(F)c(Oc2ccccc2)c1.

What is the InChIKey of 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?

The InChIKey is KCTPFWQHNNPMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2FNO3/c1-21(2)18(11-19(23)24)22(21,20(27)28)15(12-26)13-8-9-16(25)17(10-13)29-14-6-4-3-5-7-14/h3-10,15,18-19H,11H2,1-2H3,(H,27,28).

What are the key properties of 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid?

1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 436.31 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[cyano-(4-fluoro-3-phenoxyphenyl)methyl]-3-(2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56999084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).