4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane

C12H22BrF3O — CID 66275879

IUPAC4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane
SMILESCCCC(CBr)(CCC)COC(C)C(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-4-6-11(8-13,7-5-2)9-17-10(3)12(14,15)16/h10H,4-9H2,1-3H3
InChIKeyUKSNRXVNKSAPPZ-UHFFFAOYSA-N
MW319.20 g/mol
LogP4.94
Rot. Bonds8

About 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane

4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane (PubChem CID 66275879) has the molecular formula C12H22BrF3O and a molecular weight of 319.20 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane
PubChem CID66275879
Molecular FormulaC12H22BrF3O
Molecular Weight319.20 g/mol
Exact Mass318.08
IUPAC Name4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane
SMILESCCCC(CBr)(CCC)COC(C)C(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-4-6-11(8-13,7-5-2)9-17-10(3)12(14,15)16/h10H,4-9H2,1-3H3
InChIKeyUKSNRXVNKSAPPZ-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane (CID 66275879) is 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane is CCCC(CBr)(CCC)COC(C)C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane?
The InChIKey is UKSNRXVNKSAPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3O/c1-4-6-11(8-13,7-5-2)9-17-10(3)12(14,15)16/h10H,4-9H2,1-3H3.
What are the key properties of 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane?
4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane has a molecular weight of 319.20 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(1,1,1-trifluoropropan-2-yloxymethyl)heptane is sourced from PubChem (CID 66275879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).