1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C23H19ClF3NO3 — CID 54254514

IUPAC1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(C#N)c2cccc(Oc3ccccc3)c2)C1(C=C(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C23H19ClF3NO3/c1-21(2)19(22(21,20(29)30)12-18(24)23(25,26)27)17(13-28)14-7-6-10-16(11-14)31-15-8-4-3-5-9-15/h3-12,17,19H,1-2H3,(H,29,30)
InChIKeyQZBHAXOUWIUXRO-UHFFFAOYSA-N
MW449.86 g/mol
LogP6.50
Rot. Bonds6

About 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid

1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 54254514) has the molecular formula C23H19ClF3NO3 and a molecular weight of 449.86 g/mol. Its IUPAC name is 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID54254514
Molecular FormulaC23H19ClF3NO3
Molecular Weight449.86 g/mol
Exact Mass449.10
IUPAC Name1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCC1(C)C(C(C#N)c2cccc(Oc3ccccc3)c2)C1(C=C(Cl)C(F)(F)F)C(=O)O
InChIInChI=1S/C23H19ClF3NO3/c1-21(2)19(22(21,20(29)30)12-18(24)23(25,26)27)17(13-28)14-7-6-10-16(11-14)31-15-8-4-3-5-9-15/h3-12,17,19H,1-2H3,(H,29,30)
InChIKeyQZBHAXOUWIUXRO-UHFFFAOYSA-N
XLogP6.50
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.86
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 57240953
2-[3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 6442892
trans-[(R)-cyano-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 6440557
[(R)-cyano-(3-phenoxyphenyl)methyl] (1S)-3-[(E)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87558401
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 87193255
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
cis-[cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[3,3,3-trifluoro-2-(trifluoromethyl)prop-1-enyl]cyclopropane-1-carboxylate
CID 12783454
[cyano-(3-phenoxyphenyl)methyl] 3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate;[cyano-(3-phenoxyphenyl)methyl] 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate;trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 87864896
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
trans-[amino-(3-phenoxyphenyl)methyl] (1S,3S)-3-[(Z)-2-chloro-3,3,3-trifluoroprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 88924621
2-[(1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropyl]-2-(3-phenoxyphenyl)acetonitrile
CID 54370027

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 54254514) is 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is CC1(C)C(C(C#N)c2cccc(Oc3ccccc3)c2)C1(C=C(Cl)C(F)(F)F)C(=O)O.
What is the InChIKey of 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is QZBHAXOUWIUXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3NO3/c1-21(2)19(22(21,20(29)30)12-18(24)23(25,26)27)17(13-28)14-7-6-10-16(11-14)31-15-8-4-3-5-9-15/h3-12,17,19H,1-2H3,(H,29,30).
What are the key properties of 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 449.86 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3,3,3-trifluoroprop-1-enyl)-3-[cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 54254514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).