2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H17F2NO4 — CID 59656676

IUPAC2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-5-4-8-6-9(15)11(12(18)19)10(16)7-8/h6-7H,4-5H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyFAHWUADNISNVCD-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.73
Rot. Bonds4

About 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 59656676) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID59656676
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCc1cc(F)c(C(=O)O)c(F)c1
InChIInChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-5-4-8-6-9(15)11(12(18)19)10(16)7-8/h6-7H,4-5H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyFAHWUADNISNVCD-UHFFFAOYSA-N
XLogP2.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 59656676) is 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NCCc1cc(F)c(C(=O)O)c(F)c1.
What is the InChIKey of 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is FAHWUADNISNVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-14(2,3)21-13(20)17-5-4-8-6-9(15)11(12(18)19)10(16)7-8/h6-7H,4-5H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 301.29 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 59656676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).