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

C21H18Cl2F2N2O2 — CID 70115366

IUPAC4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(N)c(F)cc1Cl.Cc1cc(NC(=O)Oc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C14H11ClFNO2.C7H7ClFN/c1-9-7-13(12(16)8-11(9)15)17-14(18)19-10-5-3-2-4-6-10;1-4-2-7(10)6(9)3-5(4)8/h2-8H,1H3,(H,17,18);2-3H,10H2,1H3
InChIKeyCFFCXQAUNNTOCH-UHFFFAOYSA-N
MW439.29 g/mol
LogP6.77
Rot. Bonds2

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

4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate (PubChem CID 70115366) has the molecular formula C21H18Cl2F2N2O2 and a molecular weight of 439.29 g/mol. Its IUPAC name is 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate.

Molecular Properties

Compound Name4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
PubChem CID70115366
Molecular FormulaC21H18Cl2F2N2O2
Molecular Weight439.29 g/mol
Exact Mass438.07
IUPAC Name4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
SMILESCc1cc(N)c(F)cc1Cl.Cc1cc(NC(=O)Oc2ccccc2)c(F)cc1Cl
InChIInChI=1S/C14H11ClFNO2.C7H7ClFN/c1-9-7-13(12(16)8-11(9)15)17-14(18)19-10-5-3-2-4-6-10;1-4-2-7(10)6(9)3-5(4)8/h2-8H,1H3,(H,17,18);2-3H,10H2,1H3
InChIKeyCFFCXQAUNNTOCH-UHFFFAOYSA-N
XLogP6.77
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.29
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 18615647
phenyl N-(5-bromo-4-chloro-2-fluorophenyl)carbamate
CID 166590808
phenyl N-(5-amino-2-fluorophenyl)carbamate
CID 43602338
phenyl N-(4-chloro-2-fluoro-5-methylanilino)-N-(4-chloro-2-fluoro-5-methylphenyl)carbamate
CID 70115368
phenyl N-(5-ethoxy-2-fluoro-4-methylphenyl)carbamate
CID 164584343
phenyl N-(4-chloro-6-fluoro-3-methyl-2-nitrophenyl)carbamate
CID 18615646
phenyl N-(2-fluorophenyl)carbamate
CID 3790948
phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
CID 66804164
phenyl N-(2,3,5-trifluorophenyl)carbamate
CID 64592474
4-methyl-5-(phenoxycarbonylamino)phthalic acid
CID 67543732
phenyl N-(2,6-difluoro-3-methylphenyl)carbamate
CID 82820468
phenyl N-[2-chloro-5-(trifluoromethoxy)phenyl]carbamate
CID 164583961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The IUPAC name of 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate (CID 70115366) is 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate.
What is the SMILES notation for 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The canonical SMILES for 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate is Cc1cc(N)c(F)cc1Cl.Cc1cc(NC(=O)Oc2ccccc2)c(F)cc1Cl.
What is the InChIKey of 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
The InChIKey is CFFCXQAUNNTOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2.C7H7ClFN/c1-9-7-13(12(16)8-11(9)15)17-14(18)19-10-5-3-2-4-6-10;1-4-2-7(10)6(9)3-5(4)8/h2-8H,1H3,(H,17,18);2-3H,10H2,1H3.
What are the key properties of 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate?
4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate has a molecular weight of 439.29 g/mol, XLogP of 6.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-fluoro-5-methylaniline;phenyl N-(4-chloro-2-fluoro-5-methylphenyl)carbamate is sourced from PubChem (CID 70115366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).