ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate

C16H16F3N3O3 — CID 121484668

IUPACethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C16H16F3N3O3/c1-2-24-15(23)22-13-5-3-4-12(14(13)20)21-10-6-8-11(9-7-10)25-16(17,18)19/h3-9,21H,2,20H2,1H3,(H,22,23)
InChIKeyUXGNUERRCMDNSQ-UHFFFAOYSA-N
MW355.32 g/mol
LogP4.48
Rot. Bonds5

About ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate

ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate (PubChem CID 121484668) has the molecular formula C16H16F3N3O3 and a molecular weight of 355.32 g/mol. Its IUPAC name is ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
PubChem CID121484668
Molecular FormulaC16H16F3N3O3
Molecular Weight355.32 g/mol
Exact Mass355.11
IUPAC Nameethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate
SMILESCCOC(=O)Nc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1N
InChIInChI=1S/C16H16F3N3O3/c1-2-24-15(23)22-13-5-3-4-12(14(13)20)21-10-6-8-11(9-7-10)25-16(17,18)19/h3-9,21H,2,20H2,1H3,(H,22,23)
InChIKeyUXGNUERRCMDNSQ-UHFFFAOYSA-N
XLogP4.48
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-(2-anilinophenyl)carbamate
CID 12930175
ethyl 6-acetamido-4-[4-(trifluoromethoxy)anilino]-1H-indole-2-carboxylate
CID 165179871
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
ethyl N-(2-anilino-4-methoxyphenyl)carbamate
CID 12930176
1-(3-fluoro-2-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 46860155
4-N-(2-ethoxyphenyl)-6-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 19153756
ethyl N-[4-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 60705257
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-methylbenzoate
CID 2563049
4-(trifluoromethoxy)-N-[4-(trifluoromethoxy)phenyl]aniline
CID 87491792
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
N-[2-(diethylamino)ethyl]-2-[4-(trifluoromethoxy)anilino]benzamide
CID 58173013

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate (CID 121484668) is ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate is CCOC(=O)Nc1cccc(Nc2ccc(OC(F)(F)F)cc2)c1N.
What is the InChIKey of ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate?
The InChIKey is UXGNUERRCMDNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O3/c1-2-24-15(23)22-13-5-3-4-12(14(13)20)21-10-6-8-11(9-7-10)25-16(17,18)19/h3-9,21H,2,20H2,1H3,(H,22,23).
What are the key properties of ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate?
ethyl N-[2-amino-3-[4-(trifluoromethoxy)anilino]phenyl]carbamate has a molecular weight of 355.32 g/mol, XLogP of 4.48, 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-[4-(trifluoromethoxy)anilino]phenyl]carbamate is sourced from PubChem (CID 121484668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).