1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane

C7H9F4NO — CID 84775073

IUPAC1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane
SMILESCC(C)(F)C(CC(F)(F)F)N=C=O
InChIInChI=1S/C7H9F4NO/c1-6(2,8)5(12-4-13)3-7(9,10)11/h5H,3H2,1-2H3
InChIKeyQVGWMJKDNVRXON-UHFFFAOYSA-N
MW199.15 g/mol
LogP2.39
Rot. Bonds3

About 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane

1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane (PubChem CID 84775073) has the molecular formula C7H9F4NO and a molecular weight of 199.15 g/mol. Its IUPAC name is 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane.

Molecular Properties

Compound Name1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane
PubChem CID84775073
Molecular FormulaC7H9F4NO
Molecular Weight199.15 g/mol
Exact Mass199.06
IUPAC Name1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane
SMILESCC(C)(F)C(CC(F)(F)F)N=C=O
InChIInChI=1S/C7H9F4NO/c1-6(2,8)5(12-4-13)3-7(9,10)11/h5H,3H2,1-2H3
InChIKeyQVGWMJKDNVRXON-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 ≤ 500199.15
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 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane?
The IUPAC name of 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane (CID 84775073) is 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane.
What is the SMILES notation for 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane?
The canonical SMILES for 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane is CC(C)(F)C(CC(F)(F)F)N=C=O.
What is the InChIKey of 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane?
The InChIKey is QVGWMJKDNVRXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO/c1-6(2,8)5(12-4-13)3-7(9,10)11/h5H,3H2,1-2H3.
What are the key properties of 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane?
1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane has a molecular weight of 199.15 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 1,1,1,4-tetrafluoro-3-isocyanato-4-methylpentane is sourced from PubChem (CID 84775073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).