1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid

C7H7F2NO2 — CID 79103700

IUPAC1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C7H7F2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6H,4H2,(H,11,12)
InChIKeyVDNQUWDGZRNSCJ-UHFFFAOYSA-N
MW175.13 g/mol
LogP1.45
Rot. Bonds3

About 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid

1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid (PubChem CID 79103700) has the molecular formula C7H7F2NO2 and a molecular weight of 175.13 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
PubChem CID79103700
Molecular FormulaC7H7F2NO2
Molecular Weight175.13 g/mol
Exact Mass175.04
IUPAC Name1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid
SMILESO=C(O)c1ccn(CC(F)F)c1
InChIInChI=1S/C7H7F2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6H,4H2,(H,11,12)
InChIKeyVDNQUWDGZRNSCJ-UHFFFAOYSA-N
XLogP1.45
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.13
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-methylpropyl)pyrrole-3-carboxylic acid
CID 79009204
1-[(2S)-2-aminopropyl]pyrrole-3-carboxylic acid
CID 167442409
1-[(2S)-2-fluorotetradecyl]pyrrole-3-carboxylic acid
CID 155368041
1-(3,3,3-trifluoropropyl)pyrrole-3-carboxylic acid
CID 79103257
1-propylpyrrole-3-carboxylic acid
CID 70182484
1-(3,3-dimethylbutyl)pyrrole-3-carboxylic acid
CID 79103695
1-but-3-ynylpyrrole-3-carboxylic acid
CID 79103604
1-but-3-enylpyrrole-3-carboxylic acid
CID 79104387
1-[(2-chloro-3-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 112652517
1-[2-oxo-2-(pentan-3-ylamino)ethyl]pyrrole-3-carboxylic acid
CID 79103265
1-[2-(carbamoylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103520
1-[2-(diethylamino)-2-oxoethyl]pyrrole-3-carboxylic acid
CID 79103521

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid (CID 79103700) is 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid is O=C(O)c1ccn(CC(F)F)c1.
What is the InChIKey of 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
The InChIKey is VDNQUWDGZRNSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2NO2/c8-6(9)4-10-2-1-5(3-10)7(11)12/h1-3,6H,4H2,(H,11,12).
What are the key properties of 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid?
1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid has a molecular weight of 175.13 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 79103700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).