1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane

C9H13F2NO — CID 84770970

IUPAC1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1OC(F)F
InChIInChI=1S/C9H13F2NO/c1-12-6-7-4-2-3-5-8(7)13-9(10)11/h7-9H,2-6H2
InChIKeyNUAZLSRADYEUPY-UHFFFAOYSA-N
MW189.20 g/mol
LogP2.70
Rot. Bonds3

About 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane

1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane (PubChem CID 84770970) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane
PubChem CID84770970
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane
SMILES[C-]#[N+]CC1CCCCC1OC(F)F
InChIInChI=1S/C9H13F2NO/c1-12-6-7-4-2-3-5-8(7)13-9(10)11/h7-9H,2-6H2
InChIKeyNUAZLSRADYEUPY-UHFFFAOYSA-N
XLogP2.70
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)cyclohexan-1-amine
CID 84717033
1-(difluoromethoxy)-4-(isocyanomethyl)cyclohexane
CID 84770968
1-(fluoromethyl)-2-(isocyanomethyl)cyclopentane
CID 84762662
1-fluoro-2-(isocyanomethyl)cyclopentane
CID 84762221
1-(isocyanomethyl)-2-(trifluoromethyl)cyclohexane
CID 84771786
ethyl 2-(2-ethylcyclohexyl)oxy-2-fluoroacetate
CID 79356654
[(1S,2S)-2-(difluoromethoxy)cyclopentyl]carbamic acid
CID 130194709
2-(2-ethylcyclohexyl)oxy-N-methylpropan-1-amine
CID 62443960
2-(2-ethylcyclohexyl)oxy-N-propan-2-ylpropan-1-amine
CID 62444152
3-(2-ethylcyclohexyl)oxybutan-1-amine
CID 114995089
2-[2-(aminomethyl)cyclohexyl]oxypropanoic acid
CID 106940224
2-[2-(aminomethyl)cyclohexyl]oxybutanoic acid
CID 106940249

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane?
The IUPAC name of 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane (CID 84770970) is 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane?
The canonical SMILES for 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane is [C-]#[N+]CC1CCCCC1OC(F)F.
What is the InChIKey of 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane?
The InChIKey is NUAZLSRADYEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c1-12-6-7-4-2-3-5-8(7)13-9(10)11/h7-9H,2-6H2.
What are the key properties of 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane?
1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane has a molecular weight of 189.20 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethoxy)-2-(isocyanomethyl)cyclohexane is sourced from PubChem (CID 84770970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).