ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

C16H17F2N3O2 — CID 71812240

IUPACethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N
InChIInChI=1S/C16H17F2N3O2/c1-2-23-16(22)21-13-8-7-12(14(18)15(13)19)20-9-10-3-5-11(17)6-4-10/h3-8,20H,2,9,19H2,1H3,(H,21,22)
InChIKeyJXVLPDQFZKOEPI-UHFFFAOYSA-N
MW321.33 g/mol
LogP3.73
Rot. Bonds5

About ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate

ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (PubChem CID 71812240) has the molecular formula C16H17F2N3O2 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
PubChem CID71812240
Molecular FormulaC16H17F2N3O2
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N
InChIInChI=1S/C16H17F2N3O2/c1-2-23-16(22)21-13-8-7-12(14(18)15(13)19)20-9-10-3-5-11(17)6-4-10/h3-8,20H,2,9,19H2,1H3,(H,21,22)
InChIKeyJXVLPDQFZKOEPI-UHFFFAOYSA-N
XLogP3.73
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate (CID 71812240) is ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)c(F)c1N.
What is the InChIKey of ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
The InChIKey is JXVLPDQFZKOEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O2/c1-2-23-16(22)21-13-8-7-12(14(18)15(13)19)20-9-10-3-5-11(17)6-4-10/h3-8,20H,2,9,19H2,1H3,(H,21,22).
What are the key properties of ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate?
ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate has a molecular weight of 321.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-fluoro-4-[(4-fluorophenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 71812240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).