4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid

C13H16F2N2O3S — CID 166275591

IUPAC4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C13H16F2N2O3S/c1-8-9(6-10(21-8)13(19)20)12(18)17-4-2-16(3-5-17)7-11(14)15/h6,11H,2-5,7H2,1H3,(H,19,20)
InChIKeyBXNBBOHVRPXZJA-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.78
Rot. Bonds4

About 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid

4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 166275591) has the molecular formula C13H16F2N2O3S and a molecular weight of 318.35 g/mol. Its IUPAC name is 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid
PubChem CID166275591
Molecular FormulaC13H16F2N2O3S
Molecular Weight318.35 g/mol
Exact Mass318.08
IUPAC Name4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C13H16F2N2O3S/c1-8-9(6-10(21-8)13(19)20)12(18)17-4-2-16(3-5-17)7-11(14)15/h6,11H,2-5,7H2,1H3,(H,19,20)
InChIKeyBXNBBOHVRPXZJA-UHFFFAOYSA-N
XLogP1.78
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-Fluorobenzoyl)-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylic acid
CID 82369275
5-[[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]methyl]thiophene-3-carboxylic acid
CID 164630855
5-[[4-(2-Fluorobenzoyl)piperazin-1-yl]methyl]thiophene-2-carboxylic acid
CID 118142595
5-[1-(Difluoromethyl)cyclopropyl]-4-oxothieno[3,2-c]pyridine-7-carboxylic acid
CID 177196354
5-[(3-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 43414516
5-[Methyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 55025328
5-[(4-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 60721995
5-[3-(Trifluoromethyl)piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 60722172
5-[4-(2,2,2-Trifluoroethyl)piperazine-1-carbonyl]thiophene-2-carboxylic acid
CID 60722180
5-[(2-Fluorophenyl)methyl-methylcarbamoyl]thiophene-2-carboxylic acid
CID 60722181
5-[Ethyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 60758512
5-[Propyl(2,2,2-trifluoroethyl)carbamoyl]thiophene-2-carboxylic acid
CID 60778520

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid (CID 166275591) is 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is BXNBBOHVRPXZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3S/c1-8-9(6-10(21-8)13(19)20)12(18)17-4-2-16(3-5-17)7-11(14)15/h6,11H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid?
4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 166275591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).