3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one

C16H15Cl3FNO — CID 122418658

IUPAC3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)c1cc(CCC(=O)c2[nH]c(Cl)c(Cl)c2Cl)ccc1F
InChIInChI=1S/C16H15Cl3FNO/c1-8(2)10-7-9(3-5-11(10)20)4-6-12(22)15-13(17)14(18)16(19)21-15/h3,5,7-8,21H,4,6H2,1-2H3
InChIKeyRMRACUYPHJZENR-UHFFFAOYSA-N
MW362.66 g/mol
LogP6.05
Rot. Bonds5

About 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one

3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one (PubChem CID 122418658) has the molecular formula C16H15Cl3FNO and a molecular weight of 362.66 g/mol. Its IUPAC name is 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one
PubChem CID122418658
Molecular FormulaC16H15Cl3FNO
Molecular Weight362.66 g/mol
Exact Mass361.02
IUPAC Name3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one
SMILESCC(C)c1cc(CCC(=O)c2[nH]c(Cl)c(Cl)c2Cl)ccc1F
InChIInChI=1S/C16H15Cl3FNO/c1-8(2)10-7-9(3-5-11(10)20)4-6-12(22)15-13(17)14(18)16(19)21-15/h3,5,7-8,21H,4,6H2,1-2H3
InChIKeyRMRACUYPHJZENR-UHFFFAOYSA-N
XLogP6.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.66
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one?
The IUPAC name of 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one (CID 122418658) is 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one is CC(C)c1cc(CCC(=O)c2[nH]c(Cl)c(Cl)c2Cl)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one?
The InChIKey is RMRACUYPHJZENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3FNO/c1-8(2)10-7-9(3-5-11(10)20)4-6-12(22)15-13(17)14(18)16(19)21-15/h3,5,7-8,21H,4,6H2,1-2H3.
What are the key properties of 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one?
3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one has a molecular weight of 362.66 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-propan-2-ylphenyl)-1-(3,4,5-trichloro-1H-pyrrol-2-yl)propan-1-one is sourced from PubChem (CID 122418658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).