2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid

C11H7F2NO3 — CID 117350005

IUPAC2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
SMILESO=C=NC1(c2cc(F)c(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C11H7F2NO3/c12-7-3-6(11(1-2-11)14-5-15)4-8(13)9(7)10(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyVBOQDBUNEFLZEV-UHFFFAOYSA-N
MW239.18 g/mol
LogP1.99
Rot. Bonds3

About 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid

2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid (PubChem CID 117350005) has the molecular formula C11H7F2NO3 and a molecular weight of 239.18 g/mol. Its IUPAC name is 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid.

Molecular Properties

Compound Name2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
PubChem CID117350005
Molecular FormulaC11H7F2NO3
Molecular Weight239.18 g/mol
Exact Mass239.04
IUPAC Name2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid
SMILESO=C=NC1(c2cc(F)c(C(=O)O)c(F)c2)CC1
InChIInChI=1S/C11H7F2NO3/c12-7-3-6(11(1-2-11)14-5-15)4-8(13)9(7)10(16)17/h3-4H,1-2H2,(H,16,17)
InChIKeyVBOQDBUNEFLZEV-UHFFFAOYSA-N
XLogP1.99
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.18
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
3-fluoro-5-(1-isocyanatocyclobutyl)benzene-1,2-diol
CID 117319093
2-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
7-fluoro-5-(1-isocyanatocyclopropyl)-2,3-dimethyl-1H-indole
CID 117362429
1,2,4,5-tetrafluoro-3-(1-isocyanatocyclopropyl)benzene
CID 117333519
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
CID 117421153
4-(1-aminocyclohexyl)-2,6-difluorobenzoic acid
CID 117390717
1-fluoro-3-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)benzene
CID 117112581
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1-fluoro-4-(1-isocyanatocyclopropyl)-2-propan-2-ylbenzene
CID 117312308

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid?
The IUPAC name of 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid (CID 117350005) is 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid.
What is the SMILES notation for 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid?
The canonical SMILES for 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid is O=C=NC1(c2cc(F)c(C(=O)O)c(F)c2)CC1.
What is the InChIKey of 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid?
The InChIKey is VBOQDBUNEFLZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3/c12-7-3-6(11(1-2-11)14-5-15)4-8(13)9(7)10(16)17/h3-4H,1-2H2,(H,16,17).
What are the key properties of 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid?
2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid has a molecular weight of 239.18 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-(1-isocyanatocyclopropyl)benzoic acid is sourced from PubChem (CID 117350005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).