ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate

C17H18F2N2O2 — CID 10381319

IUPACethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C17H18F2N2O2/c1-3-23-17(22)21-16-7-4-12(8-11(16)2)10-20-13-5-6-14(18)15(19)9-13/h4-9,20H,3,10H2,1-2H3,(H,21,22)
InChIKeyPSRTZGHRXNJOEO-UHFFFAOYSA-N
MW320.34 g/mol
LogP4.45
Rot. Bonds5

About ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate

ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate (PubChem CID 10381319) has the molecular formula C17H18F2N2O2 and a molecular weight of 320.34 g/mol. Its IUPAC name is ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate
PubChem CID10381319
Molecular FormulaC17H18F2N2O2
Molecular Weight320.34 g/mol
Exact Mass320.13
IUPAC Nameethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate
SMILESCCOC(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1C
InChIInChI=1S/C17H18F2N2O2/c1-3-23-17(22)21-16-7-4-12(8-11(16)2)10-20-13-5-6-14(18)15(19)9-13/h4-9,20H,3,10H2,1-2H3,(H,21,22)
InChIKeyPSRTZGHRXNJOEO-UHFFFAOYSA-N
XLogP4.45
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate?
The IUPAC name of ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate (CID 10381319) is ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate is CCOC(=O)Nc1ccc(CNc2ccc(F)c(F)c2)cc1C.
What is the InChIKey of ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate?
The InChIKey is PSRTZGHRXNJOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F2N2O2/c1-3-23-17(22)21-16-7-4-12(8-11(16)2)10-20-13-5-6-14(18)15(19)9-13/h4-9,20H,3,10H2,1-2H3,(H,21,22).
What are the key properties of ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate?
ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate has a molecular weight of 320.34 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate is sourced from PubChem (CID 10381319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).