3,4-difluoro-1-isocyanatohexane

C7H11F2NO — CID 151804401

IUPAC3,4-difluoro-1-isocyanatohexane
SMILESCCC(F)C(F)CCN=C=O
InChIInChI=1S/C7H11F2NO/c1-2-6(8)7(9)3-4-10-5-11/h6-7H,2-4H2,1H3
InChIKeyRZHKGSGYGBUUTO-UHFFFAOYSA-N
MW163.17 g/mol
LogP1.80
Rot. Bonds5

About 3,4-difluoro-1-isocyanatohexane

3,4-difluoro-1-isocyanatohexane (PubChem CID 151804401) has the molecular formula C7H11F2NO and a molecular weight of 163.17 g/mol. Its IUPAC name is 3,4-difluoro-1-isocyanatohexane.

Molecular Properties

Compound Name3,4-difluoro-1-isocyanatohexane
PubChem CID151804401
Molecular FormulaC7H11F2NO
Molecular Weight163.17 g/mol
Exact Mass163.08
IUPAC Name3,4-difluoro-1-isocyanatohexane
SMILESCCC(F)C(F)CCN=C=O
InChIInChI=1S/C7H11F2NO/c1-2-6(8)7(9)3-4-10-5-11/h6-7H,2-4H2,1H3
InChIKeyRZHKGSGYGBUUTO-UHFFFAOYSA-N
XLogP1.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.17
LogP ≤ 51.80
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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Related Compounds

3-ethyl-1,5-diisocyanatopentane
CID 18990756
1,1-difluoro-4-isocyanatobutane
CID 84762409
1,3-diisocyanatobutane
CID 22019922
2,3-difluoro-1,4-diisocyanatobutane;2-fluoro-1,4-diisocyanatobutane
CID 160860673
2,3-difluoro-1,8-diisocyanatooctane
CID 89251387
(2S,3S,4R)-1,6-diisocyanato-2,3,4-trimethylhexane
CID 98048489
1-isocyanatobutan-2-ol
CID 20685313
1-isocyanato-4-methylpentane
CID 12705326
2-fluoro-1-isocyanato-3-methylbutane
CID 84762307
(1-ethoxy-3-isocyanatopropyl)-dimethylsilane
CID 154163836
5-isocyanato-2-methylpent-1-en-3-ol
CID 87975302
1,6-diisocyanatohexane;N,N-dimethylmethanamine;isocyanic acid
CID 174486746

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-1-isocyanatohexane?
The IUPAC name of 3,4-difluoro-1-isocyanatohexane (CID 151804401) is 3,4-difluoro-1-isocyanatohexane.
What is the SMILES notation for 3,4-difluoro-1-isocyanatohexane?
The canonical SMILES for 3,4-difluoro-1-isocyanatohexane is CCC(F)C(F)CCN=C=O.
What is the InChIKey of 3,4-difluoro-1-isocyanatohexane?
The InChIKey is RZHKGSGYGBUUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F2NO/c1-2-6(8)7(9)3-4-10-5-11/h6-7H,2-4H2,1H3.
What are the key properties of 3,4-difluoro-1-isocyanatohexane?
3,4-difluoro-1-isocyanatohexane has a molecular weight of 163.17 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-1-isocyanatohexane is sourced from PubChem (CID 151804401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).