phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate

C21H16Cl2F2N2O2 — CID 70115368

IUPACphenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(NN(C(=O)Oc2ccccc2)c2cc(C)c(Cl)cc2F)c(F)cc1Cl
InChIInChI=1S/C21H16Cl2F2N2O2/c1-12-8-19(17(24)10-15(12)22)26-27(20-9-13(2)16(23)11-18(20)25)21(28)29-14-6-4-3-5-7-14/h3-11,26H,1-2H3
InChIKeyDSHYUQGNEKBQEF-UHFFFAOYSA-N
MW437.27 g/mol
LogP6.92
Rot. Bonds4

About phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate

phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate (PubChem CID 70115368) has the molecular formula C21H16Cl2F2N2O2 and a molecular weight of 437.27 g/mol. Its IUPAC name is phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
PubChem CID70115368
Molecular FormulaC21H16Cl2F2N2O2
Molecular Weight437.27 g/mol
Exact Mass436.06
IUPAC Namephenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(NN(C(=O)Oc2ccccc2)c2cc(C)c(Cl)cc2F)c(F)cc1Cl
InChIInChI=1S/C21H16Cl2F2N2O2/c1-12-8-19(17(24)10-15(12)22)26-27(20-9-13(2)16(23)11-18(20)25)21(28)29-14-6-4-3-5-7-14/h3-11,26H,1-2H3
InChIKeyDSHYUQGNEKBQEF-UHFFFAOYSA-N
XLogP6.92
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.27
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The IUPAC name of phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate (CID 70115368) is phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate.
What is the SMILES notation for phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The canonical SMILES for phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate is Cc1cc(NN(C(=O)Oc2ccccc2)c2cc(C)c(Cl)cc2F)c(F)cc1Cl.
What is the InChIKey of phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The InChIKey is DSHYUQGNEKBQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N2O2/c1-12-8-19(17(24)10-15(12)22)26-27(20-9-13(2)16(23)11-18(20)25)21(28)29-14-6-4-3-5-7-14/h3-11,26H,1-2H3.
What are the key properties of phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate has a molecular weight of 437.27 g/mol, XLogP of 6.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate is sourced from PubChem (CID 70115368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).