[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene

C14H17Cl2F3O — CID 79447378

IUPAC[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
SMILESFC(F)(F)COCCC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C14H17Cl2F3O/c15-9-13(10-16,6-7-20-11-14(17,18)19)8-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyRZYLFWMIDHJPJS-UHFFFAOYSA-N
MW329.19 g/mol
LogP4.66
Rot. Bonds8

About [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene

[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene (PubChem CID 79447378) has the molecular formula C14H17Cl2F3O and a molecular weight of 329.19 g/mol. Its IUPAC name is [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene.

Molecular Properties

Compound Name[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
PubChem CID79447378
Molecular FormulaC14H17Cl2F3O
Molecular Weight329.19 g/mol
Exact Mass328.06
IUPAC Name[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene
SMILESFC(F)(F)COCCC(CCl)(CCl)Cc1ccccc1
InChIInChI=1S/C14H17Cl2F3O/c15-9-13(10-16,6-7-20-11-14(17,18)19)8-12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyRZYLFWMIDHJPJS-UHFFFAOYSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 54.66
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

2,2-bis(chloromethyl)pentylbenzene
CID 79447192
2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
CID 14221122
[4-chloro-2-(2-chloroethyl)-2-(chloromethyl)butyl]benzene
CID 141150481
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
CID 79453191
2-phenyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 60733353
2-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185079
4-(2,2,2-trifluoroethoxy)butoxybenzene
CID 23282430
1-[2-benzyl-3-chloro-2-(chloromethyl)propyl]-3-chlorobenzene
CID 79448029
azane;2,2,2-trifluoroethylbenzene;hydrochloride
CID 175467010
ethane;2,2,2-trifluoroethylbenzene
CID 142152613
[1-chloro-2-(2,2,2-trifluoroethoxymethyl)butan-2-yl]benzene
CID 106706529
(3-chloro-5,5,5-trifluoro-3-methylpentoxy)methylbenzene
CID 162621053

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene?
The IUPAC name of [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene (CID 79447378) is [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene.
What is the SMILES notation for [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene?
The canonical SMILES for [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene is FC(F)(F)COCCC(CCl)(CCl)Cc1ccccc1.
What is the InChIKey of [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene?
The InChIKey is RZYLFWMIDHJPJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2F3O/c15-9-13(10-16,6-7-20-11-14(17,18)19)8-12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene?
[2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene has a molecular weight of 329.19 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(chloromethyl)-4-(2,2,2-trifluoroethoxy)butyl]benzene is sourced from PubChem (CID 79447378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).