4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane

C12H22BrF3O — CID 82956219

IUPAC4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-3-5-11(9-13,6-4-2)10-17-8-7-12(14,15)16/h3-10H2,1-2H3
InChIKeyRFCNWHRYECDHAD-UHFFFAOYSA-N
MW319.21 g/mol
LogP4.94
Rot. Bonds9

About 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane

4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane (PubChem CID 82956219) has the molecular formula C12H22BrF3O and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane.

Molecular Properties

Compound Name4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane
PubChem CID82956219
Molecular FormulaC12H22BrF3O
Molecular Weight319.21 g/mol
Exact Mass318.08
IUPAC Name4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane
SMILESCCCC(CBr)(CCC)COCCC(F)(F)F
InChIInChI=1S/C12H22BrF3O/c1-3-5-11(9-13,6-4-2)10-17-8-7-12(14,15)16/h3-10H2,1-2H3
InChIKeyRFCNWHRYECDHAD-UHFFFAOYSA-N
XLogP4.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 61733927
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CID 63559951
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CID 63560319
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CID 64507886
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CID 64717066
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CID 64719925
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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane?
The IUPAC name of 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane (CID 82956219) is 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane.
What is the SMILES notation for 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane?
The canonical SMILES for 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane is CCCC(CBr)(CCC)COCCC(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane?
The InChIKey is RFCNWHRYECDHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrF3O/c1-3-5-11(9-13,6-4-2)10-17-8-7-12(14,15)16/h3-10H2,1-2H3.
What are the key properties of 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane?
4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane has a molecular weight of 319.21 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-4-(3,3,3-trifluoropropoxymethyl)heptane is sourced from PubChem (CID 82956219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).