4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide

C11H14BrF3N2O — CID 104854910

IUPAC4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O/c1-3-17-6-8(12)4-9(17)10(18)16-7(2)5-11(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,18)
InChIKeyYOZWEYWVFJGJQT-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.34
Rot. Bonds4

About 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide

4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide (PubChem CID 104854910) has the molecular formula C11H14BrF3N2O and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
PubChem CID104854910
Molecular FormulaC11H14BrF3N2O
Molecular Weight327.14 g/mol
Exact Mass326.02
IUPAC Name4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide
SMILESCCn1cc(Br)cc1C(=O)NC(C)CC(F)(F)F
InChIInChI=1S/C11H14BrF3N2O/c1-3-17-6-8(12)4-9(17)10(18)16-7(2)5-11(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,18)
InChIKeyYOZWEYWVFJGJQT-UHFFFAOYSA-N
XLogP3.34
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
4-bromo-1-ethyl-N-hexan-2-ylpyrrole-2-carboxamide
CID 62199870
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
4-bromo-1-ethyl-N-(1-hydroxy-4-methylpentan-2-yl)pyrrole-2-carboxamide
CID 61247043
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529149
tert-butyl (2R)-2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]propanoate
CID 81003396
4-bromo-1-ethyl-N-methylpyrrole-2-carboxamide
CID 43640635
4-bromo-1-ethyl-N-[(2R)-2-hydroxypropyl]pyrrole-2-carboxamide
CID 83031512
4-bromo-1-ethyl-N-[(2R)-2-(ethylamino)propyl]pyrrole-2-carboxamide
CID 120654243
4-bromo-N-[1-(3-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529315
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]pentanedioic acid
CID 60832158

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide (CID 104854910) is 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide is CCn1cc(Br)cc1C(=O)NC(C)CC(F)(F)F.
What is the InChIKey of 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide?
The InChIKey is YOZWEYWVFJGJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O/c1-3-17-6-8(12)4-9(17)10(18)16-7(2)5-11(13,14)15/h4,6-7H,3,5H2,1-2H3,(H,16,18).
What are the key properties of 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide?
4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide has a molecular weight of 327.14 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-(4,4,4-trifluorobutan-2-yl)pyrrole-2-carboxamide is sourced from PubChem (CID 104854910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).