ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

C16H16F4N4O2 — CID 146202088

IUPACethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cn2)c(F)c1N
InChIInChI=1S/C16H16F4N4O2/c1-2-26-15(25)24-12-6-5-11(13(17)14(12)21)23-8-10-4-3-9(7-22-10)16(18,19)20/h3-7,23H,2,8,21H2,1H3,(H,24,25)
InChIKeyTVKBNUHCZNKLTI-UHFFFAOYSA-N
MW372.32 g/mol
LogP4.00
Rot. Bonds5

About ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate

ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (PubChem CID 146202088) has the molecular formula C16H16F4N4O2 and a molecular weight of 372.32 g/mol. Its IUPAC name is ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
PubChem CID146202088
Molecular FormulaC16H16F4N4O2
Molecular Weight372.32 g/mol
Exact Mass372.12
IUPAC Nameethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cn2)c(F)c1N
InChIInChI=1S/C16H16F4N4O2/c1-2-26-15(25)24-12-6-5-11(13(17)14(12)21)23-8-10-4-3-9(7-22-10)16(18,19)20/h3-7,23H,2,8,21H2,1H3,(H,24,25)
InChIKeyTVKBNUHCZNKLTI-UHFFFAOYSA-N
XLogP4.00
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.32
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate (CID 146202088) is ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cn2)c(F)c1N.
What is the InChIKey of ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
The InChIKey is TVKBNUHCZNKLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4O2/c1-2-26-15(25)24-12-6-5-11(13(17)14(12)21)23-8-10-4-3-9(7-22-10)16(18,19)20/h3-7,23H,2,8,21H2,1H3,(H,24,25).
What are the key properties of ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate?
ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate has a molecular weight of 372.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-3-fluoro-4-[[5-(trifluoromethyl)-2-pyridinyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).