2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid

C12H13ClF2N2O3 — CID 83087251

IUPAC2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H13ClF2N2O3/c1-2-3-17(6-10(18)19)12(20)16-11-8(13)4-7(14)5-9(11)15/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyPPKRUHBWEHSIPS-UHFFFAOYSA-N
MW306.70 g/mol
LogP2.95
Rot. Bonds5

About 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid

2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid (PubChem CID 83087251) has the molecular formula C12H13ClF2N2O3 and a molecular weight of 306.70 g/mol. Its IUPAC name is 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
PubChem CID83087251
Molecular FormulaC12H13ClF2N2O3
Molecular Weight306.70 g/mol
Exact Mass306.06
IUPAC Name2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl
InChIInChI=1S/C12H13ClF2N2O3/c1-2-3-17(6-10(18)19)12(20)16-11-8(13)4-7(14)5-9(11)15/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19)
InChIKeyPPKRUHBWEHSIPS-UHFFFAOYSA-N
XLogP2.95
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-chloro-4,6-difluorophenyl)carbamoyl-(cyclopropylmethyl)amino]acetic acid
CID 83074600
2-[(2,6-difluorophenyl)carbamoyl-propylamino]acetic acid
CID 61195377
4-[(2-chloro-4,6-difluorophenyl)carbamoyl-methylamino]butanoic acid
CID 83087788
2-[(2-bromo-4,6-difluorophenyl)carbamoyl-(carboxymethyl)amino]acetic acid
CID 63645609
2-[(4-bromo-3-fluorophenyl)carbamoyl-propylamino]acetic acid
CID 65437389
2-[carboxymethyl-[(2,4,6-trichlorophenyl)carbamoyl]amino]acetic acid
CID 63646935
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2-[(2-chloro-4,6-difluorophenyl)carbamoylamino]acetic acid
CID 83087152
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
1-butyl-3-(2-chloro-4,6-difluorophenyl)urea
CID 115871717
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
1-(2-chloro-4,6-difluorophenyl)-3-methylurea
CID 21161536

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid?
The IUPAC name of 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid (CID 83087251) is 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid?
The canonical SMILES for 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)Nc1c(F)cc(F)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid?
The InChIKey is PPKRUHBWEHSIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF2N2O3/c1-2-3-17(6-10(18)19)12(20)16-11-8(13)4-7(14)5-9(11)15/h4-5H,2-3,6H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid?
2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid has a molecular weight of 306.70 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4,6-difluorophenyl)carbamoyl-propylamino]acetic acid is sourced from PubChem (CID 83087251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).