[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid

C9H9F2N3O3 — CID 69121080

IUPAC[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid
SMILESO=C(O)NNCC(=O)Nc1cccc(F)c1F
InChIInChI=1S/C9H9F2N3O3/c10-5-2-1-3-6(8(5)11)13-7(15)4-12-14-9(16)17/h1-3,12,14H,4H2,(H,13,15)(H,16,17)
InChIKeyYDRYDRSHPXYUEA-UHFFFAOYSA-N
MW245.18 g/mol
LogP0.68
Rot. Bonds4

About [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid

[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid (PubChem CID 69121080) has the molecular formula C9H9F2N3O3 and a molecular weight of 245.18 g/mol. Its IUPAC name is [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid.

Molecular Properties

Compound Name[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid
PubChem CID69121080
Molecular FormulaC9H9F2N3O3
Molecular Weight245.18 g/mol
Exact Mass245.06
IUPAC Name[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid
SMILESO=C(O)NNCC(=O)Nc1cccc(F)c1F
InChIInChI=1S/C9H9F2N3O3/c10-5-2-1-3-6(8(5)11)13-7(15)4-12-14-9(16)17/h1-3,12,14H,4H2,(H,13,15)(H,16,17)
InChIKeyYDRYDRSHPXYUEA-UHFFFAOYSA-N
XLogP0.68
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.18
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,3-difluoroanilino)-2-oxoethyl]benzamide
CID 155977265
ethyl 3-(2,3-difluoroanilino)-3-oxopropanoate
CID 110474181
3-amino-N-(2,3-difluorophenyl)-3-methylbutanamide
CID 64678372
N-(2,3-difluorophenyl)-4-hydroxypentanamide
CID 79193547
N-(2,3-difluorophenyl)benzamide
CID 139202270
N-(5-chloro-2-methylphenyl)-2-(2,3-difluoroanilino)acetamide
CID 61075932
2-[(2,3-difluorophenyl)carbamoylamino]-N-ethylacetamide
CID 86856275
1-amino-3-(2,3-difluorophenyl)urea
CID 61075420
(2Z)-N-(2,3-difluorophenyl)-2-hydroxyiminoacetamide
CID 87601247
2-[[2-(2-fluoroanilino)-2-oxoethyl]amino]acetic acid
CID 43466135
N-(2,3-difluorophenyl)-2-(1-hydroxycyclohexyl)acetamide
CID 111537333
N-(2,3-difluorophenyl)-2-(4-phenylcyclohexyl)acetamide
CID 174866386

Frequently Asked Questions

What is the IUPAC name of [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid?
The IUPAC name of [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid (CID 69121080) is [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid.
What is the SMILES notation for [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid?
The canonical SMILES for [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid is O=C(O)NNCC(=O)Nc1cccc(F)c1F.
What is the InChIKey of [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid?
The InChIKey is YDRYDRSHPXYUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O3/c10-5-2-1-3-6(8(5)11)13-7(15)4-12-14-9(16)17/h1-3,12,14H,4H2,(H,13,15)(H,16,17).
What are the key properties of [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid?
[[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid has a molecular weight of 245.18 g/mol, XLogP of 0.68, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(2,3-difluoroanilino)-2-oxoethyl]amino]carbamic acid is sourced from PubChem (CID 69121080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).