1-fluoro-3-(isocyanomethyl)cyclohexane

C8H12FN — CID 84762664

IUPAC1-fluoro-3-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCC(F)C1
InChIInChI=1S/C8H12FN/c1-10-6-7-3-2-4-8(9)5-7/h7-8H,2-6H2
InChIKeyAQBGKSQGKLXYSR-UHFFFAOYSA-N
MW141.19 g/mol
LogP2.43
Rot. Bonds1

About 1-fluoro-3-(isocyanomethyl)cyclohexane

1-fluoro-3-(isocyanomethyl)cyclohexane (PubChem CID 84762664) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-fluoro-3-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1-fluoro-3-(isocyanomethyl)cyclohexane
PubChem CID84762664
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name1-fluoro-3-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCC(F)C1
InChIInChI=1S/C8H12FN/c1-10-6-7-3-2-4-8(9)5-7/h7-8H,2-6H2
InChIKeyAQBGKSQGKLXYSR-UHFFFAOYSA-N
XLogP2.43
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(Isocyanomethyl)cyclohexane
CID 5238162
1-Fluoro-4-(isocyanomethyl)cyclohexane
CID 84762663
1-Fluoro-3-(2-isocyanoethyl)cyclopentane
CID 84762650
1-Fluoro-2-(2-isocyanoethyl)cyclopentane
CID 84762651
1-(Fluoromethyl)-4-isocyanocyclohexane
CID 84762656
1-(Fluoromethyl)-3-isocyanocyclohexane
CID 84762657
1-(Fluoromethyl)-2-isocyanocyclohexane
CID 84762658
1-Fluoro-2-(isocyanomethyl)cyclohexane
CID 84762665
(1-Fluoro-3-isocyanopropyl)cyclobutane
CID 84762668
(1-Fluoro-2-isocyanoethyl)cyclopentane
CID 84762669
1-Fluoro-4-(2-isocyanoethyl)cyclohexane
CID 84763613
1-Fluoro-3-(2-isocyanoethyl)cyclohexane
CID 84763614

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(isocyanomethyl)cyclohexane?
The IUPAC name of 1-fluoro-3-(isocyanomethyl)cyclohexane (CID 84762664) is 1-fluoro-3-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1-fluoro-3-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1-fluoro-3-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCCC(F)C1.
What is the InChIKey of 1-fluoro-3-(isocyanomethyl)cyclohexane?
The InChIKey is AQBGKSQGKLXYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-10-6-7-3-2-4-8(9)5-7/h7-8H,2-6H2.
What are the key properties of 1-fluoro-3-(isocyanomethyl)cyclohexane?
1-fluoro-3-(isocyanomethyl)cyclohexane has a molecular weight of 141.19 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84762664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).