2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole

C14H14F3N — CID 58636933

IUPAC2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H14F3N/c1-9-7-10(2)18(11(9)3)13-6-4-5-12(8-13)14(15,16)17/h4-8H,1-3H3
InChIKeyNFBVVWMZPOKXOY-UHFFFAOYSA-N
MW253.27 g/mol
LogP4.42
Rot. Bonds1

About 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole

2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole (PubChem CID 58636933) has the molecular formula C14H14F3N and a molecular weight of 253.27 g/mol. Its IUPAC name is 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole.

Molecular Properties

Compound Name2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
PubChem CID58636933
Molecular FormulaC14H14F3N
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
SMILESCc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C14H14F3N/c1-9-7-10(2)18(11(9)3)13-6-4-5-12(8-13)14(15,16)17/h4-8H,1-3H3
InChIKeyNFBVVWMZPOKXOY-UHFFFAOYSA-N
XLogP4.42
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-methyl-1-[3-(trifluoromethyl)phenyl]imidazole
CID 145101520
5-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2322010
5-iodo-6-methyl-1-[3-(trifluoromethyl)phenyl]pyridin-2-one
CID 141151683
1-[[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]-4-phenylpiperazine
CID 1277305
4,5-bis(sulfanyl)-1,3-bis[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 169074232
1-(3-methylphenyl)-4,5-bis(sulfanyl)-3-[3-(trifluoromethyl)phenyl]imidazole-2-thione
CID 158479987
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylpyridin-1-ium-1-yl)ethanone
CID 8827407
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
ethane;methyl N-[(E)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoyl]carbamodithioate
CID 143009626
4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
CID 2329623
2-[4-(dimethylamino)pyridin-1-ium-1-yl]-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 8864933
N-[4-(difluoromethylsulfanyl)phenyl]-5-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-3,4-dihydro-1,3,4-thiadiazin-2-imine
CID 135759965

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The IUPAC name of 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole (CID 58636933) is 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole.
What is the SMILES notation for 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The canonical SMILES for 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole is Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
The InChIKey is NFBVVWMZPOKXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N/c1-9-7-10(2)18(11(9)3)13-6-4-5-12(8-13)14(15,16)17/h4-8H,1-3H3.
What are the key properties of 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole?
2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole has a molecular weight of 253.27 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole is sourced from PubChem (CID 58636933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).