(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate

C17H25F3N2O2 — CID 118187524

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate
SMILESCC1=CCC=C(NC(=O)OC(C)(C)C(F)(F)F)C=C1NCC(C)C
InChIInChI=1S/C17H25F3N2O2/c1-11(2)10-21-14-9-13(8-6-7-12(14)3)22-15(23)24-16(4,5)17(18,19)20/h7-9,11,21H,6,10H2,1-5H3,(H,22,23)
InChIKeyPICQSHJCLLAFNR-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.42
Rot. Bonds5

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate (PubChem CID 118187524) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate
PubChem CID118187524
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate
SMILESCC1=CCC=C(NC(=O)OC(C)(C)C(F)(F)F)C=C1NCC(C)C
InChIInChI=1S/C17H25F3N2O2/c1-11(2)10-21-14-9-13(8-6-7-12(14)3)22-15(23)24-16(4,5)17(18,19)20/h7-9,11,21H,6,10H2,1-5H3,(H,22,23)
InChIKeyPICQSHJCLLAFNR-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate (CID 118187524) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate is CC1=CCC=C(NC(=O)OC(C)(C)C(F)(F)F)C=C1NCC(C)C.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate?
The InChIKey is PICQSHJCLLAFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-11(2)10-21-14-9-13(8-6-7-12(14)3)22-15(23)24-16(4,5)17(18,19)20/h7-9,11,21H,6,10H2,1-5H3,(H,22,23).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate has a molecular weight of 346.39 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[5-methyl-6-(2-methylpropylamino)cyclohepta-1,4,6-trien-1-yl]carbamate is sourced from PubChem (CID 118187524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).