[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C16H22F3N3O2 — CID 151943359

IUPAC[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,24-14(21)23)8-9-6-13(22(3)10-4-5-10)11(7-12(9)20)16(17,18)19/h6-7,10H,4-5,8,20H2,1-3H3,(H2,21,23)
InChIKeyTVDHFYXADCTHNW-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.30
Rot. Bonds5

About [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151943359) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151943359
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Name[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCN(c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F)C1CC1
InChIInChI=1S/C16H22F3N3O2/c1-15(2,24-14(21)23)8-9-6-13(22(3)10-4-5-10)11(7-12(9)20)16(17,18)19/h6-7,10H,4-5,8,20H2,1-3H3,(H2,21,23)
InChIKeyTVDHFYXADCTHNW-UHFFFAOYSA-N
XLogP3.30
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.30
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

[1-[5-[Cyclopropylmethyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149630750
[1-[2-Amino-5-[cyclopropylmethyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149647524
[1-[2-Amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150499809
[1-[2-Amino-5-(dimethylamino)-4-fluorophenyl]-2-methylpropan-2-yl] carbamate
CID 150523902
[1-[2-Amino-5-(2-methylpropylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150567975
[1-[5-[Cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150689817
[2-Methyl-1-[5-[methyl(2-methylpropyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 151029780
[1-[2-Amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151366514
[1-[5-(Dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151812270
[1-[2-Amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 152180557
[2-Methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 152682237
[2-Methyl-1-[5-(2-methylpropylamino)-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 172725434

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151943359) is [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CN(c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F)C1CC1.
What is the InChIKey of [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is TVDHFYXADCTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-15(2,24-14(21)23)8-9-6-13(22(3)10-4-5-10)11(7-12(9)20)16(17,18)19/h6-7,10H,4-5,8,20H2,1-3H3,(H2,21,23).
What are the key properties of [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 345.37 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151943359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).