2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene

C14H9Cl2F3O — CID 13069864

IUPAC2-chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESC1=CC(=CC=C1CCl)OC2=C(C=C(C=C2)C(F)(F)F)Cl
InChIInChI=1S/C14H9Cl2F3O/c15-8-9-1-4-11(5-2-9)20-13-6-3-10(7-12(13)16)14(17,18)19/h1-7H,8H2
InChIKeyQEJSSEGVVLLPBJ-UHFFFAOYSA-N
MW321.10 g/mol
LogP5.40
Rot. Bonds3

About 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene

2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 13069864) has the molecular formula C14H9Cl2F3O and a molecular weight of 321.10 g/mol. Its IUPAC name is 2-chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID13069864
Molecular FormulaC14H9Cl2F3O
Molecular Weight321.10 g/mol
Exact Mass320.00
IUPAC Name2-chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESC1=CC(=CC=C1CCl)OC2=C(C=C(C=C2)C(F)(F)F)Cl
InChIInChI=1S/C14H9Cl2F3O/c15-8-9-1-4-11(5-2-9)20-13-6-3-10(7-12(13)16)14(17,18)19/h1-7H,8H2
InChIKeyQEJSSEGVVLLPBJ-UHFFFAOYSA-N
XLogP5.40
TPSA9.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity303

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.10
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Chloro-4-methoxytoluene
CID 140873
Benzyl o-chlorophenyl ether
CID 6421527
1-(Chloromethyl)-4-[4-(chloromethyl)phenoxy]benzene
CID 119907
3-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]benzonitrile
CID 155145940
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
3-(2-Chloro-4-(trifluoromethyl)phenoxy)phenol 1-acetate
CID 93253
4-(Bromomethyl)-2-chloro-1-(trifluoromethoxy)benzene
CID 2773849
[6-[[2-Chloro-4-(trifluoromethyl)phenoxy]methyl]dithiin-3-yl]methanol
CID 462637
2,4-Dichloro-1-(phenylmethoxy)benzene
CID 302968
4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
1-(Chloromethyl)-4-phenoxybenzene
CID 520994
4-Tert-butyl-2-chloro-1-(2-chloroethoxy)benzene
CID 220308

Frequently Asked Questions

What is the IUPAC name of 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene (CID 13069864) is 2-chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene is C1=CC(=CC=C1CCl)OC2=C(C=C(C=C2)C(F)(F)F)Cl.
What is the InChIKey of 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is QEJSSEGVVLLPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3O/c15-8-9-1-4-11(5-2-9)20-13-6-3-10(7-12(13)16)14(17,18)19/h1-7H,8H2.
What are the key properties of 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 321.10 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-Chloro-1-[4-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 13069864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).