3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

C14H17F2NO4 — CID 154878490

IUPAC3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17F2NO4/c1-13(2,3)21-12(20)17-8-14(15,16)10-6-4-5-9(7-10)11(18)19/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAUJXNPPNVASMLH-UHFFFAOYSA-N
MW301.29 g/mol
LogP3.00
Rot. Bonds4

About 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid

3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (PubChem CID 154878490) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
PubChem CID154878490
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCC(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H17F2NO4/c1-13(2,3)21-12(20)17-8-14(15,16)10-6-4-5-9(7-10)11(18)19/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyAUJXNPPNVASMLH-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The IUPAC name of 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid (CID 154878490) is 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid.
What is the SMILES notation for 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The canonical SMILES for 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is CC(C)(C)OC(=O)NCC(F)(F)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
The InChIKey is AUJXNPPNVASMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-13(2,3)21-12(20)17-8-14(15,16)10-6-4-5-9(7-10)11(18)19/h4-7H,8H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid?
3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid has a molecular weight of 301.29 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,1-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid is sourced from PubChem (CID 154878490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).