tert-butyl 3-benzamido-2-fluorobenzoate

C18H18FNO3 — CID 172557344

IUPACtert-butyl 3-benzamido-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)c2ccccc2)c1F
InChIInChI=1S/C18H18FNO3/c1-18(2,3)23-17(22)13-10-7-11-14(15(13)19)20-16(21)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21)
InChIKeySZIFQZYFEGMIPA-UHFFFAOYSA-N
MW315.34 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl 3-benzamido-2-fluorobenzoate

tert-butyl 3-benzamido-2-fluorobenzoate (PubChem CID 172557344) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl 3-benzamido-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 3-benzamido-2-fluorobenzoate
PubChem CID172557344
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC Nametert-butyl 3-benzamido-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(NC(=O)c2ccccc2)c1F
InChIInChI=1S/C18H18FNO3/c1-18(2,3)23-17(22)13-10-7-11-14(15(13)19)20-16(21)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21)
InChIKeySZIFQZYFEGMIPA-UHFFFAOYSA-N
XLogP4.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-benzamido-2-fluorobenzoate?
The IUPAC name of tert-butyl 3-benzamido-2-fluorobenzoate (CID 172557344) is tert-butyl 3-benzamido-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 3-benzamido-2-fluorobenzoate?
The canonical SMILES for tert-butyl 3-benzamido-2-fluorobenzoate is CC(C)(C)OC(=O)c1cccc(NC(=O)c2ccccc2)c1F.
What is the InChIKey of tert-butyl 3-benzamido-2-fluorobenzoate?
The InChIKey is SZIFQZYFEGMIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c1-18(2,3)23-17(22)13-10-7-11-14(15(13)19)20-16(21)12-8-5-4-6-9-12/h4-11H,1-3H3,(H,20,21).
What are the key properties of tert-butyl 3-benzamido-2-fluorobenzoate?
tert-butyl 3-benzamido-2-fluorobenzoate has a molecular weight of 315.34 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-benzamido-2-fluorobenzoate is sourced from PubChem (CID 172557344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).