2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide

C12H9Cl2FN2O — CID 114182114

IUPAC2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESO=C(NCc1cc[nH]c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2FN2O/c13-9-4-10(14)11(15)3-8(9)12(18)17-6-7-1-2-16-5-7/h1-5,16H,6H2,(H,17,18)
InChIKeyVPJKFBIBQJWOFA-UHFFFAOYSA-N
MW287.12 g/mol
LogP3.39
Rot. Bonds3

About 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide

2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide (PubChem CID 114182114) has the molecular formula C12H9Cl2FN2O and a molecular weight of 287.12 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide
PubChem CID114182114
Molecular FormulaC12H9Cl2FN2O
Molecular Weight287.12 g/mol
Exact Mass286.01
IUPAC Name2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide
SMILESO=C(NCc1cc[nH]c1)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C12H9Cl2FN2O/c13-9-4-10(14)11(15)3-8(9)12(18)17-6-7-1-2-16-5-7/h1-5,16H,6H2,(H,17,18)
InChIKeyVPJKFBIBQJWOFA-UHFFFAOYSA-N
XLogP3.39
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.12
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dichloro-N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-fluorobenzamide
CID 26953077
4-chloro-2-methyl-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385485
4,5-difluoro-2-nitro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106384628
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
3-bromo-4-chloro-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385065
2,4-dibromo-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385030
5-chloro-N-(1H-pyrrol-3-ylmethyl)furan-2-carboxamide
CID 106385033
2,4-dichloro-N-[(3,5-difluorophenyl)methyl]benzamide
CID 37391840
3,4,5-trichloro-N-(1H-pyrrol-3-ylmethyl)pyridine-2-carboxamide
CID 106385570
2-hydroxy-5-iodo-N-(1H-pyrrol-3-ylmethyl)benzamide
CID 106385091
2,4-dichloro-5-fluoro-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]benzamide
CID 55742565
2-(3-chlorophenyl)-N-(1H-pyrrol-3-ylmethyl)acetamide
CID 110782736

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide (CID 114182114) is 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide is O=C(NCc1cc[nH]c1)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide?
The InChIKey is VPJKFBIBQJWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2FN2O/c13-9-4-10(14)11(15)3-8(9)12(18)17-6-7-1-2-16-5-7/h1-5,16H,6H2,(H,17,18).
What are the key properties of 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide?
2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide has a molecular weight of 287.12 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-(1H-pyrrol-3-ylmethyl)benzamide is sourced from PubChem (CID 114182114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).