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

C16H24F3N3O2 — CID 174424005

IUPAC[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-9(2)22(6)12-8-13(24-14(23)21-15(3,4)5)11(20)7-10(12)16(17,18)19/h7-9H,20H2,1-6H3,(H,21,23)
InChIKeyFKBKOEALSSLTBZ-UHFFFAOYSA-N
MW347.38 g/mol
LogP4.02
Rot. Bonds3

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

[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (PubChem CID 174424005) has the molecular formula C16H24F3N3O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
PubChem CID174424005
Molecular FormulaC16H24F3N3O2
Molecular Weight347.38 g/mol
Exact Mass347.18
IUPAC Name[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F
InChIInChI=1S/C16H24F3N3O2/c1-9(2)22(6)12-8-13(24-14(23)21-15(3,4)5)11(20)7-10(12)16(17,18)19/h7-9H,20H2,1-6H3,(H,21,23)
InChIKeyFKBKOEALSSLTBZ-UHFFFAOYSA-N
XLogP4.02
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174424086
[2-amino-4-methyl-5-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174510277
[2-amino-4-chloro-5-[ethyl(methyl)amino]phenyl] N-tert-butylcarbamate
CID 174407189
[4-chloro-5-[methyl(propan-2-yl)amino]-2-nitrophenyl] N-tert-butylcarbamate
CID 174407187
(3-aminonaphthalen-2-yl) N-tert-butylcarbamate
CID 174570423
(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
[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
[2-amino-5-(4-methylpiperazin-1-yl)phenyl] N-tert-butylcarbamate
CID 156540244
[2-nitro-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
CID 174495859
(5-acetyl-4-fluoro-2-methylphenyl) N-tert-butylcarbamate
CID 174637088
[4-(4-aminophenoxy)-2,5-dimethylphenyl] N-tert-butylcarbamate
CID 141158237

Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (CID 174424005) is [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is CC(C)N(C)c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F.
What is the InChIKey of [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The InChIKey is FKBKOEALSSLTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3O2/c1-9(2)22(6)12-8-13(24-14(23)21-15(3,4)5)11(20)7-10(12)16(17,18)19/h7-9H,20H2,1-6H3,(H,21,23).
What are the key properties of [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
[2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate has a molecular weight of 347.38 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174424005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).