methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate

C16H11Cl2F3N2O3 — CID 10525434

IUPACmethyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-26-14(24)9-6-5-8(16(19,20)21)7-12(9)22-15(25)23-13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H2,22,23,25)
InChIKeyUKVAWDIXNRIRRD-UHFFFAOYSA-N
MW407.18 g/mol
LogP5.44
Rot. Bonds3

About methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate

methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate (PubChem CID 10525434) has the molecular formula C16H11Cl2F3N2O3 and a molecular weight of 407.18 g/mol. Its IUPAC name is methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
PubChem CID10525434
Molecular FormulaC16H11Cl2F3N2O3
Molecular Weight407.18 g/mol
Exact Mass406.01
IUPAC Namemethyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1c(Cl)cccc1Cl
InChIInChI=1S/C16H11Cl2F3N2O3/c1-26-14(24)9-6-5-8(16(19,20)21)7-12(9)22-15(25)23-13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H2,22,23,25)
InChIKeyUKVAWDIXNRIRRD-UHFFFAOYSA-N
XLogP5.44
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.18
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 2440555
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1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
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methyl 4-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 54787072
methyl 2-[(3-chloro-2-hydroxypropyl)amino]-4-(trifluoromethyl)benzoate
CID 168636571
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
dimethyl 2-[[2-oxo-2-[3-(trifluoromethyl)anilino]acetyl]amino]benzene-1,4-dicarboxylate
CID 108501394
methyl 2-methoxy-4-(trifluoromethyl)benzoate
CID 24728010
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
methyl 2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-4-hydroxybenzoate
CID 86597400
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-4,5-dimethoxybenzoate
CID 1296628
1-(2-fluoro-6-iodophenyl)-3-[2-methoxy-5-(trifluoromethyl)phenyl]urea
CID 171063040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate?
The IUPAC name of methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate (CID 10525434) is methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate is COC(=O)c1ccc(C(F)(F)F)cc1NC(=O)Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate?
The InChIKey is UKVAWDIXNRIRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2F3N2O3/c1-26-14(24)9-6-5-8(16(19,20)21)7-12(9)22-15(25)23-13-10(17)3-2-4-11(13)18/h2-7H,1H3,(H2,22,23,25).
What are the key properties of methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate?
methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate has a molecular weight of 407.18 g/mol, XLogP of 5.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2,6-dichlorophenyl)carbamoylamino]-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 10525434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).