2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene

C13H13F4NO — CID 150379406

IUPAC2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene
SMILESO=C=Nc1ccc(CCCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO/c14-12-8-11(18-9-19)6-5-10(12)4-2-1-3-7-13(15,16)17/h5-6,8H,1-4,7H2
InChIKeyGZJYRLMVVYHLAP-UHFFFAOYSA-N
MW275.25 g/mol
LogP4.46
Rot. Bonds6

About 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene

2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene (PubChem CID 150379406) has the molecular formula C13H13F4NO and a molecular weight of 275.25 g/mol. Its IUPAC name is 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene
PubChem CID150379406
Molecular FormulaC13H13F4NO
Molecular Weight275.25 g/mol
Exact Mass275.09
IUPAC Name2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene
SMILESO=C=Nc1ccc(CCCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C13H13F4NO/c14-12-8-11(18-9-19)6-5-10(12)4-2-1-3-7-13(15,16)17/h5-6,8H,1-4,7H2
InChIKeyGZJYRLMVVYHLAP-UHFFFAOYSA-N
XLogP4.46
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene?
The IUPAC name of 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene (CID 150379406) is 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene.
What is the SMILES notation for 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene?
The canonical SMILES for 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene is O=C=Nc1ccc(CCCCCC(F)(F)F)c(F)c1.
What is the InChIKey of 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene?
The InChIKey is GZJYRLMVVYHLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO/c14-12-8-11(18-9-19)6-5-10(12)4-2-1-3-7-13(15,16)17/h5-6,8H,1-4,7H2.
What are the key properties of 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene?
2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene has a molecular weight of 275.25 g/mol, XLogP of 4.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-isocyanato-1-(6,6,6-trifluorohexyl)benzene is sourced from PubChem (CID 150379406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).