[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone

C14H12F3NO — CID 51066147

IUPAC[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone
SMILESCc1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C14H12F3NO/c1-8-9(2)18-13(14(15,16)17)11(8)12(19)10-6-4-3-5-7-10/h3-7,18H,1-2H3
InChIKeyRJATWFRZZJTTAH-UHFFFAOYSA-N
MW267.25 g/mol
LogP3.88
Rot. Bonds2

About [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone

[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone (PubChem CID 51066147) has the molecular formula C14H12F3NO and a molecular weight of 267.25 g/mol. Its IUPAC name is [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone
PubChem CID51066147
Molecular FormulaC14H12F3NO
Molecular Weight267.25 g/mol
Exact Mass267.09
IUPAC Name[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone
SMILESCc1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1C
InChIInChI=1S/C14H12F3NO/c1-8-9(2)18-13(14(15,16)17)11(8)12(19)10-6-4-3-5-7-10/h3-7,18H,1-2H3
InChIKeyRJATWFRZZJTTAH-UHFFFAOYSA-N
XLogP3.88
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone?
The IUPAC name of [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone (CID 51066147) is [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone.
What is the SMILES notation for [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone?
The canonical SMILES for [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone is Cc1[nH]c(C(F)(F)F)c(C(=O)c2ccccc2)c1C.
What is the InChIKey of [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone?
The InChIKey is RJATWFRZZJTTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO/c1-8-9(2)18-13(14(15,16)17)11(8)12(19)10-6-4-3-5-7-10/h3-7,18H,1-2H3.
What are the key properties of [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone?
[4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone has a molecular weight of 267.25 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-2-(trifluoromethyl)-1H-pyrrol-3-yl]-phenylmethanone is sourced from PubChem (CID 51066147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).