methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate

C14H11F3N2O2 — CID 112990169

IUPACmethyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H11F3N2O2/c1-21-14(20)19-9-4-2-8(3-5-9)18-11-7-6-10(15)12(16)13(11)17/h2-7,18H,1H3,(H,19,20)
InChIKeyCNDKOURDKRQSDZ-UHFFFAOYSA-N
MW296.25 g/mol
LogP4.03
Rot. Bonds3

About methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate

methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate (PubChem CID 112990169) has the molecular formula C14H11F3N2O2 and a molecular weight of 296.25 g/mol. Its IUPAC name is methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate
PubChem CID112990169
Molecular FormulaC14H11F3N2O2
Molecular Weight296.25 g/mol
Exact Mass296.08
IUPAC Namemethyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C14H11F3N2O2/c1-21-14(20)19-9-4-2-8(3-5-9)18-11-7-6-10(15)12(16)13(11)17/h2-7,18H,1H3,(H,19,20)
InChIKeyCNDKOURDKRQSDZ-UHFFFAOYSA-N
XLogP4.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[4-(2,3,4-trifluoroanilino)phenyl]propanamide
CID 112990145
N-[4-(2,3,4-trifluoroanilino)phenyl]pentanamide
CID 112990147
N-(4-chlorophenyl)-2,3,4-trifluoroaniline
CID 82536911
methyl N-(2-bromo-3,4-difluorophenyl)carbamate
CID 71304380
methyl N-[4-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]phenyl]carbamate
CID 133371506
N-[4-(2,3,4-trifluoroanilino)phenyl]thiophene-2-carboxamide
CID 112990152
N-(4-methylphenyl)-5-(2,3,4-trifluoroanilino)pyridine-2-carboxamide
CID 109197490
ethane;methyl N-[4-fluoro-3-(hydroxyamino)phenyl]carbamate
CID 143021974
methyl N-[4-(4-bromo-2-methylanilino)phenyl]carbamate
CID 112989101
N-(4-methoxyphenyl)-6-methyl-2-(2,3,4-trifluoroanilino)pyrimidine-4-carboxamide
CID 109337606
methyl N-(3-bromo-4-fluorophenyl)carbamate
CID 115661421
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate?
The IUPAC name of methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate (CID 112990169) is methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate?
The canonical SMILES for methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate is COC(=O)Nc1ccc(Nc2ccc(F)c(F)c2F)cc1.
What is the InChIKey of methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate?
The InChIKey is CNDKOURDKRQSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O2/c1-21-14(20)19-9-4-2-8(3-5-9)18-11-7-6-10(15)12(16)13(11)17/h2-7,18H,1H3,(H,19,20).
What are the key properties of methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate?
methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate has a molecular weight of 296.25 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-(2,3,4-trifluoroanilino)phenyl]carbamate is sourced from PubChem (CID 112990169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).