1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate

C20H14Br2F2NO3- — CID 150356975

IUPAC1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate
SMILESN#CC(c1cccc(Oc2ccccc2)c1)C1(C(=O)[O-])CC1C(Br)C(F)(F)Br
InChIInChI=1S/C20H15Br2F2NO3/c21-17(20(22,23)24)15-10-19(15,18(26)27)16(11-25)12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-17H,10H2,(H,26,27)/p-1
InChIKeyGUXRZUIJZZLICU-UHFFFAOYSA-M
MW514.14 g/mol
LogP4.59
Rot. Bonds7

About 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate

1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate (PubChem CID 150356975) has the molecular formula C20H14Br2F2NO3- and a molecular weight of 514.14 g/mol. Its IUPAC name is 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate
PubChem CID150356975
Molecular FormulaC20H14Br2F2NO3-
Molecular Weight514.14 g/mol
Exact Mass511.93
IUPAC Name1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate
SMILESN#CC(c1cccc(Oc2ccccc2)c1)C1(C(=O)[O-])CC1C(Br)C(F)(F)Br
InChIInChI=1S/C20H15Br2F2NO3/c21-17(20(22,23)24)15-10-19(15,18(26)27)16(11-25)12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-17H,10H2,(H,26,27)/p-1
InChIKeyGUXRZUIJZZLICU-UHFFFAOYSA-M
XLogP4.59
TPSA73.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.14
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3R)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-(1,1,2,2-tetrabromoethyl)cyclopropane-1-carboxylic acid
CID 70267785
1-[cyano-(3-phenoxyphenyl)methyl]-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18758404
3,3,3-trifluoro-2-(3-phenoxyphenyl)propanoate
CID 21311724
trans-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3R)-2,2-dimethyl-3-[(1S)-1,2,2,2-tetrabromoethyl]cyclopropane-1-carboxylate
CID 124596611
[(S)-cyano-(3-phenoxyphenyl)methyl] (3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 70593459
cis-[(S)-cyano-(3-phenoxyphenyl)methyl] (1R,3S)-2,2-dimethyl-3-(1,2,2,2-tetrabromoethyl)cyclopropane-1-carboxylate
CID 87601636
[cyano-(3-phenoxyphenyl)methyl] 2,2,3-trimethyl-3-(trifluoromethyl)cyclopropane-1-carboxylate
CID 12953348
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethyl-3-[(Z)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylic acid
CID 70476939
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
cis-(1R,3S)-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-3-[(Z)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 70477035
2-[cyano-(3-phenoxyphenyl)methyl]-2-(2,2-dichloroethenyl)-3,3-dimethylcyclopropane-1-carboxylic acid
CID 20545932
cis-(1R,3S)-3-[2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-[(S)-cyano-(3-phenoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 88687128

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate?
The IUPAC name of 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate (CID 150356975) is 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate?
The canonical SMILES for 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate is N#CC(c1cccc(Oc2ccccc2)c1)C1(C(=O)[O-])CC1C(Br)C(F)(F)Br.
What is the InChIKey of 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate?
The InChIKey is GUXRZUIJZZLICU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H15Br2F2NO3/c21-17(20(22,23)24)15-10-19(15,18(26)27)16(11-25)12-5-4-8-14(9-12)28-13-6-2-1-3-7-13/h1-9,15-17H,10H2,(H,26,27)/p-1.
What are the key properties of 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate?
1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate has a molecular weight of 514.14 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano-(3-phenoxyphenyl)methyl]-2-(1,2-dibromo-2,2-difluoroethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 150356975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).