butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

C12H16F3N3O2 — CID 175744667

IUPACbutyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1cnc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O2/c1-3-4-5-20-11(19)18(2)9-7-17-10(6-8(9)16)12(13,14)15/h6-7H,3-5H2,1-2H3,(H2,16,17)
InChIKeyQNQAHBYDFIIHCB-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.06
Rot. Bonds4

About butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate

butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (PubChem CID 175744667) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.

Molecular Properties

Compound Namebutyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
PubChem CID175744667
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Namebutyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate
SMILESCCCCOC(=O)N(C)c1cnc(C(F)(F)F)cc1N
InChIInChI=1S/C12H16F3N3O2/c1-3-4-5-20-11(19)18(2)9-7-17-10(6-8(9)16)12(13,14)15/h6-7H,3-5H2,1-2H3,(H2,16,17)
InChIKeyQNQAHBYDFIIHCB-UHFFFAOYSA-N
XLogP3.06
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-N-methyl-3-N-prop-1-en-2-yl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 144993722
butyl 6-(trifluoromethyl)pyridine-3-carboxylate
CID 112725076
butyl N-[(2-bromo-1,3-thiazol-5-yl)methyl]-N-[2-(trifluoromethyl)-4-pyridinyl]carbamate
CID 153387781
butyl N-amino-N-ethylcarbamate
CID 87167247
[4-[butoxycarbonyl(methyl)amino]-2,3,6-trimethylphenyl] acetate
CID 140978256
2-[[5-amino-2-(trifluoromethyl)-4-pyridinyl]-propylamino]ethanol
CID 106747408
1-(3-amino-4-butoxyphenyl)-2,2,2-trifluoroethanone
CID 82152534
ethyl 2-[4-bromo-6-(trifluoromethyl)-3-pyridinyl]acetate
CID 133097919
octyl N-methyl-N-[4-(methylamino)-6-[methyl(octoxycarbonyl)amino]-1,3,5-triazin-2-yl]carbamate
CID 118920883
4-N-pentan-2-yl-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747145
4-N-methyl-4-N-(4-methylpentan-2-yl)-6-(trifluoromethyl)pyridine-3,4-diamine
CID 106747535
4-propylsulfonyl-6-(trifluoromethyl)pyridin-3-amine
CID 106748688

Frequently Asked Questions

What is the IUPAC name of butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The IUPAC name of butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate (CID 175744667) is butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate.
What is the SMILES notation for butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The canonical SMILES for butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is CCCCOC(=O)N(C)c1cnc(C(F)(F)F)cc1N.
What is the InChIKey of butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
The InChIKey is QNQAHBYDFIIHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-3-4-5-20-11(19)18(2)9-7-17-10(6-8(9)16)12(13,14)15/h6-7H,3-5H2,1-2H3,(H2,16,17).
What are the key properties of butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate?
butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate has a molecular weight of 291.27 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[4-amino-6-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate is sourced from PubChem (CID 175744667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).