2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid

C13H11F2NO3 — CID 117421153

IUPAC2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
SMILESO=C=NC1(c2cc(F)c(C(=O)O)cc2F)CCCC1
InChIInChI=1S/C13H11F2NO3/c14-10-6-9(11(15)5-8(10)12(18)19)13(16-7-17)3-1-2-4-13/h5-6H,1-4H2,(H,18,19)
InChIKeyWLKIDHMYGGIBKV-UHFFFAOYSA-N
MW267.23 g/mol
LogP2.77
Rot. Bonds3

About 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid

2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid (PubChem CID 117421153) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
PubChem CID117421153
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Name2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid
SMILESO=C=NC1(c2cc(F)c(C(=O)O)cc2F)CCCC1
InChIInChI=1S/C13H11F2NO3/c14-10-6-9(11(15)5-8(10)12(18)19)13(16-7-17)3-1-2-4-13/h5-6H,1-4H2,(H,18,19)
InChIKeyWLKIDHMYGGIBKV-UHFFFAOYSA-N
XLogP2.77
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.77
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-fluoro-5-(1-isocyanatocyclopropyl)-4-methylbenzoic acid
CID 117341660
2,4-difluoro-5-(1-isocyanatocyclobutyl)phenol
CID 117322693
2,5-difluoro-4-(1-isocyanatocyclopropyl)phenol
CID 117300925
1-bromo-4,5-difluoro-2-(1-isocyanatocyclopentyl)benzene
CID 117486046
4,5-difluoro-2-(1-isocyanatocyclobutyl)phenol
CID 117322702
5-fluoro-4-(1-isocyanatocyclopentyl)-2-methoxyphenol
CID 117380650
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
methyl 4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzoate
CID 117412147
2,3-difluoro-6-(1-isocyanatocyclopentyl)phenol
CID 117350081
3-fluoro-6-(1-isocyanatocyclopentyl)benzene-1,2-diol
CID 117346117
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-bromo-4-fluoro-5-(1-isocyanatocyclobutyl)-2-methylbenzene
CID 117456761

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid?
The IUPAC name of 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid (CID 117421153) is 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid?
The canonical SMILES for 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid is O=C=NC1(c2cc(F)c(C(=O)O)cc2F)CCCC1.
What is the InChIKey of 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid?
The InChIKey is WLKIDHMYGGIBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO3/c14-10-6-9(11(15)5-8(10)12(18)19)13(16-7-17)3-1-2-4-13/h5-6H,1-4H2,(H,18,19).
What are the key properties of 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid?
2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid has a molecular weight of 267.23 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-(1-isocyanatocyclopentyl)benzoic acid is sourced from PubChem (CID 117421153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).