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

C17H17F4N3O2 — CID 146202087

IUPACethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C17H17F4N3O2/c1-2-26-16(25)24-15-7-12(18)14(8-13(15)22)23-9-10-3-5-11(6-4-10)17(19,20)21/h3-8,23H,2,9,22H2,1H3,(H,24,25)
InChIKeyMOHQEPDZBAPBMD-UHFFFAOYSA-N
MW371.33 g/mol
LogP4.61
Rot. Bonds5

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

ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (PubChem CID 146202087) has the molecular formula C17H17F4N3O2 and a molecular weight of 371.33 g/mol. Its IUPAC name is ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
PubChem CID146202087
Molecular FormulaC17H17F4N3O2
Molecular Weight371.33 g/mol
Exact Mass371.13
IUPAC Nameethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C17H17F4N3O2/c1-2-26-16(25)24-15-7-12(18)14(8-13(15)22)23-9-10-3-5-11(6-4-10)17(19,20)21/h3-8,23H,2,9,22H2,1H3,(H,24,25)
InChIKeyMOHQEPDZBAPBMD-UHFFFAOYSA-N
XLogP4.61
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.33
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-[2-(ethoxycarbonylamino)-4-[(4-fluorophenyl)methyl-prop-2-ynylamino]phenyl]carbamate
CID 90377311
ethyl N-[2-amino-3-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 124203920
ethyl N-[2-amino-3-fluoro-4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 132226007
ethyl N-[2-amino-3-fluoro-4-[[3-(pentafluoro-lambda6-sulfanyl)phenyl]methylamino]phenyl]carbamate
CID 134493529
Cyclopropyl (2-amino-3-fluoro-4-((4-(trifluoromethyl)benzyl)amino)phenyl)carbamate
CID 139593251
cyclopropyl N-[2-amino-3-fluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202051
cyclopropyl N-[2-amino-3,6-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202055
cyclopropyl N-[2-amino-3,5-difluoro-4-[[2-fluoro-4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 146202059

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate (CID 146202087) is ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is CCOC(=O)Nc1cc(F)c(NCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
The InChIKey is MOHQEPDZBAPBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2/c1-2-26-16(25)24-15-7-12(18)14(8-13(15)22)23-9-10-3-5-11(6-4-10)17(19,20)21/h3-8,23H,2,9,22H2,1H3,(H,24,25).
What are the key properties of ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate?
ethyl N-[2-amino-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate has a molecular weight of 371.33 g/mol, XLogP of 4.61, 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-5-fluoro-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate is sourced from PubChem (CID 146202087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).