N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide

C13H12F3NO — CID 141292959

IUPACN-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(NC(=O)C1=C2C=CC=C2C=C1)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-12(2,13(14,15)16)17-11(18)10-7-6-8-4-3-5-9(8)10/h3-7H,1-2H3,(H,17,18)
InChIKeyJMKBKBSFRWVYOZ-UHFFFAOYSA-N
MW255.24 g/mol
LogP2.81
Rot. Bonds2

About N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide

N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide (PubChem CID 141292959) has the molecular formula C13H12F3NO and a molecular weight of 255.24 g/mol. Its IUPAC name is N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide.

Molecular Properties

Compound NameN-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide
PubChem CID141292959
Molecular FormulaC13H12F3NO
Molecular Weight255.24 g/mol
Exact Mass255.09
IUPAC NameN-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide
SMILESCC(C)(NC(=O)C1=C2C=CC=C2C=C1)C(F)(F)F
InChIInChI=1S/C13H12F3NO/c1-12(2,13(14,15)16)17-11(18)10-7-6-8-4-3-5-9(8)10/h3-7H,1-2H3,(H,17,18)
InChIKeyJMKBKBSFRWVYOZ-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide?
The IUPAC name of N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide (CID 141292959) is N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide.
What is the SMILES notation for N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide?
The canonical SMILES for N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide is CC(C)(NC(=O)C1=C2C=CC=C2C=C1)C(F)(F)F.
What is the InChIKey of N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide?
The InChIKey is JMKBKBSFRWVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO/c1-12(2,13(14,15)16)17-11(18)10-7-6-8-4-3-5-9(8)10/h3-7H,1-2H3,(H,17,18).
What are the key properties of N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide?
N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide has a molecular weight of 255.24 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,1-trifluoro-2-methylpropan-2-yl)pentalene-1-carboxamide is sourced from PubChem (CID 141292959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).