1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene

C16H11F2NO — CID 117430682

IUPAC1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(-c3ccc(F)cc3)ccc2F)CC1
InChIInChI=1S/C16H11F2NO/c17-13-4-1-11(2-5-13)12-3-6-15(18)14(9-12)16(7-8-16)19-10-20/h1-6,9H,7-8H2
InChIKeyONVBLRXKBHQVDC-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.96
Rot. Bonds3

About 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene

1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene (PubChem CID 117430682) has the molecular formula C16H11F2NO and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
PubChem CID117430682
Molecular FormulaC16H11F2NO
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
SMILESO=C=NC1(c2cc(-c3ccc(F)cc3)ccc2F)CC1
InChIInChI=1S/C16H11F2NO/c17-13-4-1-11(2-5-13)12-3-6-15(18)14(9-12)16(7-8-16)19-10-20/h1-6,9H,7-8H2
InChIKeyONVBLRXKBHQVDC-UHFFFAOYSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene?
The IUPAC name of 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene (CID 117430682) is 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene.
What is the SMILES notation for 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene?
The canonical SMILES for 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene is O=C=NC1(c2cc(-c3ccc(F)cc3)ccc2F)CC1.
What is the InChIKey of 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene?
The InChIKey is ONVBLRXKBHQVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F2NO/c17-13-4-1-11(2-5-13)12-3-6-15(18)14(9-12)16(7-8-16)19-10-20/h1-6,9H,7-8H2.
What are the key properties of 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene?
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene has a molecular weight of 271.27 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene is sourced from PubChem (CID 117430682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).