1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone

C14H18F3NO — CID 3419824

IUPAC1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(CCCCC)c1C
InChIInChI=1S/C14H18F3NO/c1-4-6-7-8-11-9-12(13(19)14(15,16)17)18(5-2)10(11)3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyWHOJQORWALFWID-UHFFFAOYSA-N
MW273.30 g/mol
LogP4.37
Rot. Bonds6

About 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone

1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone (PubChem CID 3419824) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone
PubChem CID3419824
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone
SMILESC=Cn1c(C(=O)C(F)(F)F)cc(CCCCC)c1C
InChIInChI=1S/C14H18F3NO/c1-4-6-7-8-11-9-12(13(19)14(15,16)17)18(5-2)10(11)3/h5,9H,2,4,6-8H2,1,3H3
InChIKeyWHOJQORWALFWID-UHFFFAOYSA-N
XLogP4.37
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethenyl-5-methyl-4-propylpyrrol-2-yl)-2,2,2-trifluoroethanone
CID 4243847
1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylic acid
CID 4576847
1-ethenyl-4-pentyl-5-phenylpyrrole-2-carboxylate
CID 4576846
1-ethenyl-2-methyl-3-pentylpyrrole
CID 5189496
5-ethenyl-1,2,3-tripentylbenzene
CID 123244940
3,4-didodecylbenzoic acid
CID 71073316
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
3-but-3-enoxy-4-pentylbenzoic acid
CID 118480291
4-heptyl-2-octyl-3-(trifluoromethyl)benzamide
CID 57359737
2-nitro-1,3-dipentyl-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
CID 25100235
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
3-hydroxy-4-undecylbenzoic acid
CID 101311225

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone (CID 3419824) is 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone is C=Cn1c(C(=O)C(F)(F)F)cc(CCCCC)c1C.
What is the InChIKey of 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is WHOJQORWALFWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-4-6-7-8-11-9-12(13(19)14(15,16)17)18(5-2)10(11)3/h5,9H,2,4,6-8H2,1,3H3.
What are the key properties of 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone?
1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 273.30 g/mol, XLogP of 4.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethenyl-5-methyl-4-pentylpyrrol-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 3419824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).