cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone

C12H14F3NO — CID 115515021

IUPACcyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-1-6-16-7-4-10(8-16)11(17)9-2-3-9/h4,7-9H,1-3,5-6H2
InChIKeyREIXFFWBDGFVLM-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.42
Rot. Bonds5

About cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone

cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone (PubChem CID 115515021) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone
PubChem CID115515021
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Namecyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccn(CCCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3NO/c13-12(14,15)5-1-6-16-7-4-10(8-16)11(17)9-2-3-9/h4,7-9H,1-3,5-6H2
InChIKeyREIXFFWBDGFVLM-UHFFFAOYSA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone?
The IUPAC name of cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone (CID 115515021) is cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone.
What is the SMILES notation for cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone?
The canonical SMILES for cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone is O=C(c1ccn(CCCC(F)(F)F)c1)C1CC1.
What is the InChIKey of cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone?
The InChIKey is REIXFFWBDGFVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)5-1-6-16-7-4-10(8-16)11(17)9-2-3-9/h4,7-9H,1-3,5-6H2.
What are the key properties of cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone?
cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone has a molecular weight of 245.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[1-(4,4,4-trifluorobutyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 115515021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).