4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid

C16H21F2NO4 — CID 66661082

IUPAC4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)OC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21F2NO4/c1-3-9-16(17,18)10-13(14(20)21)19-15(22)23-11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYSMMSUCUJZRASC-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.75
Rot. Bonds8

About 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid

4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid (PubChem CID 66661082) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid.

Molecular Properties

Compound Name4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid
PubChem CID66661082
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Name4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid
SMILESCCCC(F)(F)CC(NC(=O)OC(C)c1ccccc1)C(=O)O
InChIInChI=1S/C16H21F2NO4/c1-3-9-16(17,18)10-13(14(20)21)19-15(22)23-11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyYSMMSUCUJZRASC-UHFFFAOYSA-N
XLogP3.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid?
The IUPAC name of 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid (CID 66661082) is 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid.
What is the SMILES notation for 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid?
The canonical SMILES for 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid is CCCC(F)(F)CC(NC(=O)OC(C)c1ccccc1)C(=O)O.
What is the InChIKey of 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid?
The InChIKey is YSMMSUCUJZRASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-3-9-16(17,18)10-13(14(20)21)19-15(22)23-11(2)12-7-5-4-6-8-12/h4-8,11,13H,3,9-10H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid?
4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid has a molecular weight of 329.34 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-2-(1-phenylethoxycarbonylamino)heptanoic acid is sourced from PubChem (CID 66661082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).