3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid

C11H11F2NO3 — CID 103513300

IUPAC3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C(F)F)c1
InChIInChI=1S/C11H11F2NO3/c12-9(13)10(15)14-5-4-7-2-1-3-8(6-7)11(16)17/h1-3,6,9H,4-5H2,(H,14,15)(H,16,17)
InChIKeyZHJPCUJMZCBVRZ-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.31
Rot. Bonds5

About 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid

3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid (PubChem CID 103513300) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
PubChem CID103513300
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid
SMILESO=C(O)c1cccc(CCNC(=O)C(F)F)c1
InChIInChI=1S/C11H11F2NO3/c12-9(13)10(15)14-5-4-7-2-1-3-8(6-7)11(16)17/h1-3,6,9H,4-5H2,(H,14,15)(H,16,17)
InChIKeyZHJPCUJMZCBVRZ-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-[(2-amino-3-methylbutanoyl)amino]ethyl]benzoic acid
CID 63794615
3-(2-benzamidoethyl)benzoic acid;ethane
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3-[2-[di(propan-2-yl)carbamoylamino]ethyl]benzoic acid
CID 166290393
3-[2-(propan-2-yloxycarbonylamino)ethyl]benzoic acid
CID 63795289
3-[2-[(2-amino-3-methylpentanoyl)amino]ethyl]benzoic acid
CID 63795309
3-[2-[(2-amino-3-methoxypropanoyl)amino]ethyl]benzoic acid
CID 81088349
3-[2-[(2-methoxyacetyl)amino]ethyl]benzoic acid
CID 63795093
3-[2-(ethoxycarbonylamino)ethyl]benzoic acid
CID 63794940
3-[2-[(2-amino-2-thiophen-2-ylacetyl)amino]ethyl]benzoic acid
CID 115287296
3-[2-(3-methylbutan-2-ylamino)ethyl]benzoic acid
CID 167950641
3-[2-(pentylcarbamoylamino)ethyl]benzoic acid
CID 63794580
3-[2-[(2-ethoxyacetyl)amino]ethyl]benzoic acid
CID 63795816

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid (CID 103513300) is 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid is O=C(O)c1cccc(CCNC(=O)C(F)F)c1.
What is the InChIKey of 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid?
The InChIKey is ZHJPCUJMZCBVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c12-9(13)10(15)14-5-4-7-2-1-3-8(6-7)11(16)17/h1-3,6,9H,4-5H2,(H,14,15)(H,16,17).
What are the key properties of 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid?
3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2,2-difluoroacetyl)amino]ethyl]benzoic acid is sourced from PubChem (CID 103513300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).