4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid

C12H9ClFNO2 — CID 114603713

IUPAC4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1Cc1cccc(F)c1
InChIInChI=1S/C12H9ClFNO2/c13-9-5-11(12(16)17)15(7-9)6-8-2-1-3-10(14)4-8/h1-5,7H,6H2,(H,16,17)
InChIKeyYOLBTBWXBDSWIS-UHFFFAOYSA-N
MW253.66 g/mol
LogP3.03
Rot. Bonds3

About 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid

4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 114603713) has the molecular formula C12H9ClFNO2 and a molecular weight of 253.66 g/mol. Its IUPAC name is 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID114603713
Molecular FormulaC12H9ClFNO2
Molecular Weight253.66 g/mol
Exact Mass253.03
IUPAC Name4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cl)cn1Cc1cccc(F)c1
InChIInChI=1S/C12H9ClFNO2/c13-9-5-11(12(16)17)15(7-9)6-8-2-1-3-10(14)4-8/h1-5,7H,6H2,(H,16,17)
InChIKeyYOLBTBWXBDSWIS-UHFFFAOYSA-N
XLogP3.03
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.66
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351
5-chloro-1-[(3-fluorophenyl)methyl]-2-iminopyridine-3-carboxamide
CID 59151575
5-fluoro-1-[(3-fluorophenyl)methyl]indole-2-carboxylic acid
CID 57431513
4-chloro-1-(2,2,2-trifluoroethyl)pyrrole-2-carboxylic acid
CID 114602972
1-benzyl-5-chloro-2-oxopyridine-3-carboxylic acid
CID 2764352
1-[(3-chlorophenyl)methyl]-6-fluoroindole-2-carboxylic acid
CID 22310949
1-[(3-fluorophenyl)methyl]-2-(trifluoromethyl)pyrrole-3-carboxylic acid
CID 84756268
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-[(3-chlorophenyl)methyl]-4-[(3-fluorophenyl)methyl]piperazine
CID 3133648
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 68776014
1-[(3-fluorophenyl)methyl]-3-hydroxyazetidine-3-carboxylic acid
CID 91012833
4-bromo-1-[(3-methylphenyl)methyl]pyrrole-2-carboxylic acid
CID 114604151

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 114603713) is 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Cl)cn1Cc1cccc(F)c1.
What is the InChIKey of 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is YOLBTBWXBDSWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO2/c13-9-5-11(12(16)17)15(7-9)6-8-2-1-3-10(14)4-8/h1-5,7H,6H2,(H,16,17).
What are the key properties of 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid?
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 253.66 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 114603713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).