[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate

C13H17F3N2O2 — CID 174510277

IUPAC[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCc1cc(N)c(OC(=O)NC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-7-5-9(17)10(6-8(7)13(14,15)16)20-11(19)18-12(2,3)4/h5-6H,17H2,1-4H3,(H,18,19)
InChIKeyOTWDYEUIQXQFTP-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.48
Rot. Bonds1

About [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate

[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate (PubChem CID 174510277) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate
PubChem CID174510277
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCc1cc(N)c(OC(=O)NC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H17F3N2O2/c1-7-5-9(17)10(6-8(7)13(14,15)16)20-11(19)18-12(2,3)4/h5-6H,17H2,1-4H3,(H,18,19)
InChIKeyOTWDYEUIQXQFTP-UHFFFAOYSA-N
XLogP3.48
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174424005
[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174424086
(3-amino-4-methylphenyl) N-tert-butylcarbamate
CID 68878688
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
CID 174407189
(5-acetyl-4-fluoro-2-methylphenyl) N-tert-butylcarbamate
CID 174637088
(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
[4-(4-aminophenoxy)-2,5-dimethylphenyl] N-tert-butylcarbamate
CID 141158237
(2-carbamoyl-4-methylphenyl) N-tert-butylcarbamate
CID 143234813
[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
CID 156540244
[2-amino-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]phenyl] N-tert-butylcarbamate
CID 175110263
methyl 4-amino-5-methoxy-2-(trifluoromethyl)benzoate
CID 67254453
[4-bromo-2-(trifluoromethyl)phenyl]methyl N-tert-butylcarbamate
CID 156905176

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate (CID 174510277) is [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate is Cc1cc(N)c(OC(=O)NC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The InChIKey is OTWDYEUIQXQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7-5-9(17)10(6-8(7)13(14,15)16)20-11(19)18-12(2,3)4/h5-6H,17H2,1-4H3,(H,18,19).
What are the key properties of [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate has a molecular weight of 290.29 g/mol, XLogP of 3.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174510277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).