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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(difluoromethyl)-5,6-diethyl-1H-pyridin-2-one
CID 123654562
N-tert-butyl-4-fluorocyclopenta-1,4-diene-1-carboxamide
CID 140669758
N-(1-fluoro-2-methylpropan-2-yl)tricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292845
N-(1,1,1-trifluoro-2-methylpropan-2-yl)-3-azatricyclo[4.3.0.02,4]nona-1,4,6,8-tetraene-7-carboxamide
CID 141292874
N-(1-fluoro-2-methylpropan-2-yl)pentalene-1-carboxamide
CID 141292879
N-[1-(trifluoromethyl)cyclopropyl]pentalene-1-carboxamide
CID 141292979
N-(1-fluoro-2-methylpropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
CID 141293212
N-[1-(trifluoromethyl)cyclobutyl]pentalene-1-carboxamide
CID 141293234
N-[1-(trifluoromethyl)cyclopropyl]cyclopenta-1,3-diene-1-carboxamide
CID 157200112
N-(1,1,1-trifluoro-2-methylpropan-2-yl)cyclopenta-1,3-diene-1-carboxamide
CID 157608954
N-[(2Z,4E,6E)-5-ethyl-8,8-difluoroocta-2,4,6-trien-4-yl]propanamide
CID 176929371
N-tert-butylcyclopenta-1,3-diene-1-carboxamide
CID 12173351

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).