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

C16H22F3N3O2 — CID 174424086

IUPAC[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCN(c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)24-13-8-12(22(4)9-5-6-9)10(7-11(13)20)16(17,18)19/h7-9H,5-6,20H2,1-4H3,(H,21,23)
InChIKeyRVYNNSHNDTYPDX-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.77
Rot. Bonds3

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

[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (PubChem CID 174424086) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
PubChem CID174424086
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate
SMILESCN(c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)24-13-8-12(22(4)9-5-6-9)10(7-11(13)20)16(17,18)19/h7-9H,5-6,20H2,1-4H3,(H,21,23)
InChIKeyRVYNNSHNDTYPDX-UHFFFAOYSA-N
XLogP3.77
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate (CID 174424086) is [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is CN(c1cc(OC(=O)NC(C)(C)C)c(N)cc1C(F)(F)F)C1CC1.
What is the InChIKey of [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
The InChIKey is RVYNNSHNDTYPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,3)21-14(23)24-13-8-12(22(4)9-5-6-9)10(7-11(13)20)16(17,18)19/h7-9H,5-6,20H2,1-4H3,(H,21,23).
What are the key properties of [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate?
[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate has a molecular weight of 345.37 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174424086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).