1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane

C9H13F2NO — CID 84732916

IUPAC1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCC(C(F)F)CC1
InChIInChI=1S/C9H13F2NO/c10-9(11)8-3-1-7(2-4-8)5-12-6-13/h7-9H,1-5H2
InChIKeyHMONVRAMRPPDAH-UHFFFAOYSA-N
MW189.20 g/mol
LogP2.39
Rot. Bonds3

About 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane

1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane (PubChem CID 84732916) has the molecular formula C9H13F2NO and a molecular weight of 189.20 g/mol. Its IUPAC name is 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane.

Molecular Properties

Compound Name1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane
PubChem CID84732916
Molecular FormulaC9H13F2NO
Molecular Weight189.20 g/mol
Exact Mass189.10
IUPAC Name1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane
SMILESO=C=NCC1CCC(C(F)F)CC1
InChIInChI=1S/C9H13F2NO/c10-9(11)8-3-1-7(2-4-8)5-12-6-13/h7-9H,1-5H2
InChIKeyHMONVRAMRPPDAH-UHFFFAOYSA-N
XLogP2.39
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.20
LogP ≤ 52.39
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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Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane?
The IUPAC name of 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane (CID 84732916) is 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane.
What is the SMILES notation for 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane?
The canonical SMILES for 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane is O=C=NCC1CCC(C(F)F)CC1.
What is the InChIKey of 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane?
The InChIKey is HMONVRAMRPPDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO/c10-9(11)8-3-1-7(2-4-8)5-12-6-13/h7-9H,1-5H2.
What are the key properties of 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane?
1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane has a molecular weight of 189.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-4-(isocyanatomethyl)cyclohexane is sourced from PubChem (CID 84732916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).