(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate

C19H12Cl2F6O3 — CID 13044731

IUPAC(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)C1C(Cl)(C(F)(F)F)C1(Cl)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6O3/c20-16(18(22,23)24)14(17(16,21)19(25,26)27)15(28)29-10-11-5-4-8-13(9-11)30-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyCATOGONQEUBKLJ-UHFFFAOYSA-N
MW473.20 g/mol
LogP6.23
Rot. Bonds5

About (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate

(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate (PubChem CID 13044731) has the molecular formula C19H12Cl2F6O3 and a molecular weight of 473.20 g/mol. Its IUPAC name is (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
PubChem CID13044731
Molecular FormulaC19H12Cl2F6O3
Molecular Weight473.20 g/mol
Exact Mass472.01
IUPAC Name(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate
SMILESO=C(OCc1cccc(Oc2ccccc2)c1)C1C(Cl)(C(F)(F)F)C1(Cl)C(F)(F)F
InChIInChI=1S/C19H12Cl2F6O3/c20-16(18(22,23)24)14(17(16,21)19(25,26)27)15(28)29-10-11-5-4-8-13(9-11)30-12-6-2-1-3-7-12/h1-9,14H,10H2
InChIKeyCATOGONQEUBKLJ-UHFFFAOYSA-N
XLogP6.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.20
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-(3-phenoxyphenyl)methyl (1R,3R)-3-[(1S,2R)-1,2-dibromo-2-chloro-2-fluoroethyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 70577671
(3-phenoxyphenyl)methyl 2,2-dimethyl-3-(3,3,3-trifluoro-2-phenylprop-1-enyl)cyclopropane-1-carboxylate
CID 70518731
(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2-ethyl-2-methylcyclopropane-1-carboxylate
CID 42640558
3-[(1S,3R)-2,2-dimethyl-3-[(3-phenoxyphenyl)methoxycarbonyl]cyclopropyl]prop-2-enoic acid
CID 54325367
(3-phenoxyphenyl)methyl N-methylcarbamate
CID 23548707
3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride;(3-phenoxyphenyl)methanol;(3-phenoxyphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 157120524
(3-phenoxyphenyl)methyl 2-(2-methoxyprop-1-enyl)-3-methylcyclopropane-1-carboxylate
CID 70559134
(3-phenoxyphenyl)methyl (E)-2-methylbut-2-enoate
CID 91740752
(3-phenoxyphenyl)methyl 3-[(methoxyamino)methylidene]-2,2-dimethylcyclopropane-1-carboxylate
CID 56983106
trans-(3-phenoxyphenyl)methyl (1R,3S)-3-(3-tert-butylsulfanyl-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57018271
2-(3-phenoxyphenyl)-N-(trifluoromethyl)acetamide
CID 174660546
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116

Frequently Asked Questions

What is the IUPAC name of (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The IUPAC name of (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate (CID 13044731) is (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The canonical SMILES for (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate is O=C(OCc1cccc(Oc2ccccc2)c1)C1C(Cl)(C(F)(F)F)C1(Cl)C(F)(F)F.
What is the InChIKey of (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
The InChIKey is CATOGONQEUBKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6O3/c20-16(18(22,23)24)14(17(16,21)19(25,26)27)15(28)29-10-11-5-4-8-13(9-11)30-12-6-2-1-3-7-12/h1-9,14H,10H2.
What are the key properties of (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate?
(3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate has a molecular weight of 473.20 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenoxyphenyl)methyl 2,3-dichloro-2,3-bis(trifluoromethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 13044731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).