1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone

C14H12F3NO — CID 79107356

IUPAC1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H12F3NO/c1-10(19)12-6-7-18(9-12)8-11-2-4-13(5-3-11)14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyAFEBXHASKGEJLE-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.76
Rot. Bonds3

About 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone

1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone (PubChem CID 79107356) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
PubChem CID79107356
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone
SMILESCC(=O)c1ccn(Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C14H12F3NO/c1-10(19)12-6-7-18(9-12)8-11-2-4-13(5-3-11)14(15,16)17/h2-7,9H,8H2,1H3
InChIKeyAFEBXHASKGEJLE-UHFFFAOYSA-N
XLogP3.76
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]ethanone
CID 82919579
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]butan-1-amine
CID 79108390
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]ethanol
CID 79107076
1-[1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 79106201
dichloromethane;1-[4-[hydroxy-[4-(trifluoromethyl)phenyl]methyl]phenyl]ethanone
CID 90933922
2,2,2-trideuterio-1-[4-(trifluoromethyl)phenyl]ethanone
CID 102059263
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
1-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-one
CID 116624448
(2S)-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propanoic acid
CID 129415016
ethane;N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 144998983
[4-(trifluoromethyl)phenyl]-[4-[(2,3,5-trimethylpyrrol-1-yl)methyl]phenyl]methanone
CID 57236919

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone (CID 79107356) is 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone is CC(=O)c1ccn(Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone?
The InChIKey is AFEBXHASKGEJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-10(19)12-6-7-18(9-12)8-11-2-4-13(5-3-11)14(15,16)17/h2-7,9H,8H2,1H3.
What are the key properties of 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone?
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone has a molecular weight of 267.25 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-3-yl]ethanone is sourced from PubChem (CID 79107356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).