4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene

C15H18ClF3O — CID 66034531

IUPAC4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene
SMILESFC(F)(F)COCCC1(CCl)CCCc2ccccc21
InChIInChI=1S/C15H18ClF3O/c16-10-14(8-9-20-11-15(17,18)19)7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6H,3,5,7-11H2
InChIKeyDTEPHBVZGONPBD-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.47
Rot. Bonds5

About 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene

4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene (PubChem CID 66034531) has the molecular formula C15H18ClF3O and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene.

Molecular Properties

Compound Name4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene
PubChem CID66034531
Molecular FormulaC15H18ClF3O
Molecular Weight306.75 g/mol
Exact Mass306.10
IUPAC Name4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene
SMILESFC(F)(F)COCCC1(CCl)CCCc2ccccc21
InChIInChI=1S/C15H18ClF3O/c16-10-14(8-9-20-11-15(17,18)19)7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6H,3,5,7-11H2
InChIKeyDTEPHBVZGONPBD-UHFFFAOYSA-N
XLogP4.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene?
The IUPAC name of 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene (CID 66034531) is 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene.
What is the SMILES notation for 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene?
The canonical SMILES for 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene is FC(F)(F)COCCC1(CCl)CCCc2ccccc21.
What is the InChIKey of 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene?
The InChIKey is DTEPHBVZGONPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF3O/c16-10-14(8-9-20-11-15(17,18)19)7-3-5-12-4-1-2-6-13(12)14/h1-2,4,6H,3,5,7-11H2.
What are the key properties of 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene?
4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene has a molecular weight of 306.75 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-4-[2-(2,2,2-trifluoroethoxy)ethyl]-2,3-dihydro-1H-naphthalene is sourced from PubChem (CID 66034531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).