1-fluoro-6-isocyanatohexane

C7H12FNO — CID 83854345

IUPAC1-fluoro-6-isocyanatohexane
SMILESO=C=NCCCCCCF
InChIInChI=1S/C7H12FNO/c8-5-3-1-2-4-6-9-7-10/h1-6H2
InChIKeyDXMIFKHDSOIMJC-UHFFFAOYSA-N
MW145.18 g/mol
LogP1.85
Rot. Bonds6

About 1-fluoro-6-isocyanatohexane

1-fluoro-6-isocyanatohexane (PubChem CID 83854345) has the molecular formula C7H12FNO and a molecular weight of 145.18 g/mol. Its IUPAC name is 1-fluoro-6-isocyanatohexane.

Molecular Properties

Compound Name1-fluoro-6-isocyanatohexane
PubChem CID83854345
Molecular FormulaC7H12FNO
Molecular Weight145.18 g/mol
Exact Mass145.09
IUPAC Name1-fluoro-6-isocyanatohexane
SMILESO=C=NCCCCCCF
InChIInChI=1S/C7H12FNO/c8-5-3-1-2-4-6-9-7-10/h1-6H2
InChIKeyDXMIFKHDSOIMJC-UHFFFAOYSA-N
XLogP1.85
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.18
LogP ≤ 51.85
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-6-isocyanatohexane?
The IUPAC name of 1-fluoro-6-isocyanatohexane (CID 83854345) is 1-fluoro-6-isocyanatohexane.
What is the SMILES notation for 1-fluoro-6-isocyanatohexane?
The canonical SMILES for 1-fluoro-6-isocyanatohexane is O=C=NCCCCCCF.
What is the InChIKey of 1-fluoro-6-isocyanatohexane?
The InChIKey is DXMIFKHDSOIMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO/c8-5-3-1-2-4-6-9-7-10/h1-6H2.
What are the key properties of 1-fluoro-6-isocyanatohexane?
1-fluoro-6-isocyanatohexane has a molecular weight of 145.18 g/mol, XLogP of 1.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-6-isocyanatohexane is sourced from PubChem (CID 83854345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).