2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid

C12H8F4N2O3 — CID 107642217

IUPAC2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4N2O3/c1-2-3-18(5-8(19)20)12(21)17-11-9(15)6(13)4-7(14)10(11)16/h1,4H,3,5H2,(H,17,21)(H,19,20)
InChIKeyVCVHWVQBVBYRIW-UHFFFAOYSA-N
MW304.20 g/mol
LogP1.79
Rot. Bonds4

About 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid

2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid (PubChem CID 107642217) has the molecular formula C12H8F4N2O3 and a molecular weight of 304.20 g/mol. Its IUPAC name is 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
PubChem CID107642217
Molecular FormulaC12H8F4N2O3
Molecular Weight304.20 g/mol
Exact Mass304.05
IUPAC Name2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid
SMILESC#CCN(CC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C12H8F4N2O3/c1-2-3-18(5-8(19)20)12(21)17-11-9(15)6(13)4-7(14)10(11)16/h1,4H,3,5H2,(H,17,21)(H,19,20)
InChIKeyVCVHWVQBVBYRIW-UHFFFAOYSA-N
XLogP1.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.20
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,6-difluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284756
2-[(5-bromo-2-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283373
2-[(2-cyano-3-fluorophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283991
2-[methylcarbamoyl(prop-2-ynyl)amino]acetic acid
CID 79273450
2-[(4-methylsulfanylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79283330
2-[prop-2-ynyl(thiophen-3-ylcarbamoyl)amino]acetic acid
CID 79286710
2-[(3,4-dicyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 107792081
2-[(4-carbamoylphenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284203
2-[carboxymethyl-[(2,6-difluorophenyl)carbamoyl]amino]acetic acid
CID 63644934
2-[(3-fluorophenyl)methylcarbamoyl-prop-2-ynylamino]acetic acid
CID 79283241
2-[prop-2-ynyl(1,3-thiazol-2-ylcarbamoyl)amino]acetic acid
CID 79274575
2-[(3-chloro-4-cyanophenyl)carbamoyl-prop-2-ynylamino]acetic acid
CID 79284505

Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid (CID 107642217) is 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid is C#CCN(CC(=O)O)C(=O)Nc1c(F)c(F)cc(F)c1F.
What is the InChIKey of 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid?
The InChIKey is VCVHWVQBVBYRIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F4N2O3/c1-2-3-18(5-8(19)20)12(21)17-11-9(15)6(13)4-7(14)10(11)16/h1,4H,3,5H2,(H,17,21)(H,19,20).
What are the key properties of 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid?
2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid has a molecular weight of 304.20 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl-[(2,3,5,6-tetrafluorophenyl)carbamoyl]amino]acetic acid is sourced from PubChem (CID 107642217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).