4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid

C13H16F2N2O4 — CID 122086894

IUPAC4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1OCC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-11(15)8-21-10-5-2-1-4-9(10)17-13(20)16-7-3-6-12(18)19/h1-2,4-5,11H,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHWYISMMIJLVPBW-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.32
Rot. Bonds8

About 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid

4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid (PubChem CID 122086894) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
PubChem CID122086894
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid
SMILESO=C(O)CCCNC(=O)Nc1ccccc1OCC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-11(15)8-21-10-5-2-1-4-9(10)17-13(20)16-7-3-6-12(18)19/h1-2,4-5,11H,3,6-8H2,(H,18,19)(H2,16,17,20)
InChIKeyHWYISMMIJLVPBW-UHFFFAOYSA-N
XLogP2.32
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(trifluoromethoxy)phenyl]carbamoylamino]butanoic acid
CID 61185657
4-[(2-propan-2-yloxyphenyl)carbamoylamino]butanoic acid
CID 28511787
N-[2-(2,2-difluoroethoxy)phenyl]-4-(methylamino)butanamide
CID 119814465
4-[[2-(trifluoromethylsulfanyl)phenyl]carbamoylamino]butanoic acid
CID 122076997
4-[(2-chlorophenyl)carbamoylamino]butanoic acid
CID 28511695
(2S)-2-amino-N-[2-(2,2-difluoroethoxy)phenyl]propanamide;hydrochloride
CID 119341255
7-amino-N-[2-(2,2-difluoroethoxy)phenyl]heptanamide
CID 119814461
2-[2-(4-methoxybutylcarbamoylamino)phenoxy]acetic acid
CID 63747383
4-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoylamino]butanoic acid
CID 122079330
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122086897
1-(2-ethoxyphenyl)-3-(4-phenylbutyl)urea
CID 24818671
2-[2-[[3-(methylamino)-3-oxopropyl]carbamoylamino]phenoxy]acetic acid
CID 63747077

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid (CID 122086894) is 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid is O=C(O)CCCNC(=O)Nc1ccccc1OCC(F)F.
What is the InChIKey of 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid?
The InChIKey is HWYISMMIJLVPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-11(15)8-21-10-5-2-1-4-9(10)17-13(20)16-7-3-6-12(18)19/h1-2,4-5,11H,3,6-8H2,(H,18,19)(H2,16,17,20).
What are the key properties of 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid?
4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid has a molecular weight of 302.28 g/mol, XLogP of 2.32, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,2-difluoroethoxy)phenyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122086894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).