N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide

C15H15F3N2O — CID 162100781

IUPACN-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide
SMILESO=C(NC1CN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)6-7-20-8-11(9-20)19-14(21)13-5-4-10-2-1-3-12(10)13/h1-5,11H,6-9H2,(H,19,21)
InChIKeyZEVVGVMVEWNFFD-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.10
Rot. Bonds4

About N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide

N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide (PubChem CID 162100781) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide.

Molecular Properties

Compound NameN-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide
PubChem CID162100781
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC NameN-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide
SMILESO=C(NC1CN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)6-7-20-8-11(9-20)19-14(21)13-5-4-10-2-1-3-12(10)13/h1-5,11H,6-9H2,(H,19,21)
InChIKeyZEVVGVMVEWNFFD-UHFFFAOYSA-N
XLogP2.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide?
The IUPAC name of N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide (CID 162100781) is N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide.
What is the SMILES notation for N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide?
The canonical SMILES for N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide is O=C(NC1CN(CCC(F)(F)F)C1)C1=C2C=CC=C2C=C1.
What is the InChIKey of N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide?
The InChIKey is ZEVVGVMVEWNFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)6-7-20-8-11(9-20)19-14(21)13-5-4-10-2-1-3-12(10)13/h1-5,11H,6-9H2,(H,19,21).
What are the key properties of N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide?
N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide has a molecular weight of 296.29 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,3,3-trifluoropropyl)azetidin-3-yl]pentalene-1-carboxamide is sourced from PubChem (CID 162100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).