ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate

C18H21FN2O2 — CID 11716670

IUPACethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate
SMILESCCOC(=O)Nc1c(C)cc(CNc2cccc(F)c2)cc1C
InChIInChI=1S/C18H21FN2O2/c1-4-23-18(22)21-17-12(2)8-14(9-13(17)3)11-20-16-7-5-6-15(19)10-16/h5-10,20H,4,11H2,1-3H3,(H,21,22)
InChIKeyQEYNFGCIULPLPC-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.62
Rot. Bonds5

About ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate

ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate (PubChem CID 11716670) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate
PubChem CID11716670
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nameethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate
SMILESCCOC(=O)Nc1c(C)cc(CNc2cccc(F)c2)cc1C
InChIInChI=1S/C18H21FN2O2/c1-4-23-18(22)21-17-12(2)8-14(9-13(17)3)11-20-16-7-5-6-15(19)10-16/h5-10,20H,4,11H2,1-3H3,(H,21,22)
InChIKeyQEYNFGCIULPLPC-UHFFFAOYSA-N
XLogP4.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-chloro-N-[4-[(3-fluoroanilino)methyl]phenyl]carbamate
CID 87990819
[4-[(3,5-difluoroanilino)methyl]-2,6-dimethylphenyl]carbamic acid
CID 141140493
propyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11567077
ethyl N-[3-(ethoxycarbonylamino)phenyl]carbamate
CID 897252
ethyl 3-[(4-fluoro-3-methylphenyl)methylamino]benzoate
CID 62121438
2-(3-fluoroanilino)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 26506345
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
propyl N-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methylamino]-2,6-dimethylphenyl]carbamate
CID 11545749
ethyl 2-[(3-fluorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537667
2-methoxyethyl N-[3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]phenyl]carbamate
CID 47077792

Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate?
The IUPAC name of ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate (CID 11716670) is ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate?
The canonical SMILES for ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate is CCOC(=O)Nc1c(C)cc(CNc2cccc(F)c2)cc1C.
What is the InChIKey of ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate?
The InChIKey is QEYNFGCIULPLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-4-23-18(22)21-17-12(2)8-14(9-13(17)3)11-20-16-7-5-6-15(19)10-16/h5-10,20H,4,11H2,1-3H3,(H,21,22).
What are the key properties of ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate?
ethyl N-[4-[(3-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate has a molecular weight of 316.38 g/mol, XLogP of 4.62, 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-fluoroanilino)methyl]-2,6-dimethylphenyl]carbamate is sourced from PubChem (CID 11716670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).