2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid

C14H10F3NO4 — CID 142778868

IUPAC2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
SMILESO=C(OCc1ccccc1)c1cc(C(F)(F)F)cn1C(=O)O
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)10-6-11(18(7-10)13(20)21)12(19)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)
InChIKeyMRPHSWSBTZVEKK-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.39
Rot. Bonds3

About 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid

2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid (PubChem CID 142778868) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
PubChem CID142778868
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid
SMILESO=C(OCc1ccccc1)c1cc(C(F)(F)F)cn1C(=O)O
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)10-6-11(18(7-10)13(20)21)12(19)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21)
InChIKeyMRPHSWSBTZVEKK-UHFFFAOYSA-N
XLogP3.39
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-benzyl 1-O-tert-butyl 4-(trifluoromethyl)pyrrole-1,2-dicarboxylate
CID 139090230
[3,5-bis(trifluoromethyl)phenyl]methyl benzoate
CID 529787
benzyl 4-hydroxy-2-(trifluoromethyl)benzoate
CID 66761869
benzyl N-[3-(trifluoromethyl)phenyl]carbamate
CID 5201332
dibenzyl triazole-1,5-dicarboxylate
CID 170210626
dibenzyl 2-[[3-(trifluoromethyl)phenyl]methyl]propanedioate
CID 10503338
benzyl benzoate
CID 2345
benzyl 4-bromo-2,3,5,6-tetrafluorobenzoate
CID 172646645
benzyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61308860
CID 174091752
CID 174091752
benzyl 3-bromo-4-(trifluoromethyl)benzoate
CID 155289043
benzyl 2,2,3,3-tetrafluoro-3-phenylpropanoate
CID 118000580

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The IUPAC name of 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid (CID 142778868) is 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid.
What is the SMILES notation for 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The canonical SMILES for 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid is O=C(OCc1ccccc1)c1cc(C(F)(F)F)cn1C(=O)O.
What is the InChIKey of 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
The InChIKey is MRPHSWSBTZVEKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c15-14(16,17)10-6-11(18(7-10)13(20)21)12(19)22-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,20,21).
What are the key properties of 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid?
2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid has a molecular weight of 313.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrole-1-carboxylic acid is sourced from PubChem (CID 142778868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).