N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide

C13H10F3NO2 — CID 162056300

IUPACN-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)COC1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)12(6-19-7-12)17-11(18)10-5-4-8-2-1-3-9(8)10/h1-5H,6-7H2,(H,17,18)
InChIKeyYZFODRIMJGOEOP-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.80
Rot. Bonds2

About N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide

N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide (PubChem CID 162056300) has the molecular formula C13H10F3NO2 and a molecular weight of 269.22 g/mol. Its IUPAC name is N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide
PubChem CID162056300
Molecular FormulaC13H10F3NO2
Molecular Weight269.22 g/mol
Exact Mass269.07
IUPAC NameN-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide
SMILESO=C(NC1(C(F)(F)F)COC1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C13H10F3NO2/c14-13(15,16)12(6-19-7-12)17-11(18)10-5-4-8-2-1-3-9(8)10/h1-5H,6-7H2,(H,17,18)
InChIKeyYZFODRIMJGOEOP-UHFFFAOYSA-N
XLogP1.80
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide?
The IUPAC name of N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide (CID 162056300) is N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide is O=C(NC1(C(F)(F)F)COC1)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide?
The InChIKey is YZFODRIMJGOEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO2/c14-13(15,16)12(6-19-7-12)17-11(18)10-5-4-8-2-1-3-9(8)10/h1-5H,6-7H2,(H,17,18).
What are the key properties of N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide?
N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide has a molecular weight of 269.22 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(trifluoromethyl)oxetan-3-yl]pentalene-1-carboxamide is sourced from PubChem (CID 162056300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).