3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one

C11H13ClF3NO — CID 121459538

IUPAC3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)n1cc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H13ClF3NO/c1-6-9(12)8(11(13,14)15)5-16(6)10(3,4)7(2)17/h5H,1-4H3
InChIKeyBYDGSSFKFNEJRD-UHFFFAOYSA-N
MW267.68 g/mol
LogP3.79
Rot. Bonds2

About 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one

3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one (PubChem CID 121459538) has the molecular formula C11H13ClF3NO and a molecular weight of 267.68 g/mol. Its IUPAC name is 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one
PubChem CID121459538
Molecular FormulaC11H13ClF3NO
Molecular Weight267.68 g/mol
Exact Mass267.06
IUPAC Name3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one
SMILESCC(=O)C(C)(C)n1cc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C11H13ClF3NO/c1-6-9(12)8(11(13,14)15)5-16(6)10(3,4)7(2)17/h5H,1-4H3
InChIKeyBYDGSSFKFNEJRD-UHFFFAOYSA-N
XLogP3.79
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.68
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-methyl-2,3-bis(trifluoromethyl)benzoyl chloride
CID 118849301
1,2-dichloro-3-methyl-4-(trifluoromethyl)benzene
CID 14745915
tert-butyl 6-chloro-5-(trifluoromethyl)pyridine-2-carboxylate
CID 119081533
1-[3,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 70700251
1-[3-chloro-2-(difluoromethyl)-4-(trifluoromethyl)phenyl]ethanone
CID 171009956
1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
3-acetyl-2-chloro-6-(trifluoromethyl)benzonitrile
CID 171008610
1-tert-butyl-3-chloro-4-(trifluoromethyl)pyrazole
CID 146378951
1-[5-bromo-2-chloro-3-(trifluoromethyl)phenyl]ethanone
CID 121227620
N-[6-chloro-2-methyl-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 11140927
1-[[6-chloro-5-(trifluoromethyl)-2-pyridinyl]methylamino]-3,4-dimethylpyrrole-2,5-dione
CID 87263557
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 119002578

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one?
The IUPAC name of 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one (CID 121459538) is 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one.
What is the SMILES notation for 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one?
The canonical SMILES for 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one is CC(=O)C(C)(C)n1cc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one?
The InChIKey is BYDGSSFKFNEJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO/c1-6-9(12)8(11(13,14)15)5-16(6)10(3,4)7(2)17/h5H,1-4H3.
What are the key properties of 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one?
3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one has a molecular weight of 267.68 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-2-methyl-4-(trifluoromethyl)pyrrol-1-yl]-3-methylbutan-2-one is sourced from PubChem (CID 121459538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).