2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene

C14H9Cl2F3O — CID 13090686

IUPAC2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Oc2cccc(CCl)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3O/c15-8-9-2-1-3-11(6-9)20-13-5-4-10(7-12(13)16)14(17,18)19/h1-7H,8H2
InChIKeyKKLQJWNONFEHNK-UHFFFAOYSA-N
MW321.13 g/mol
LogP5.89
Rot. Bonds3

About 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene

2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene (PubChem CID 13090686) has the molecular formula C14H9Cl2F3O and a molecular weight of 321.13 g/mol. Its IUPAC name is 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
PubChem CID13090686
Molecular FormulaC14H9Cl2F3O
Molecular Weight321.13 g/mol
Exact Mass320.00
IUPAC Name2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(Oc2cccc(CCl)c2)c(Cl)c1
InChIInChI=1S/C14H9Cl2F3O/c15-8-9-2-1-3-11(6-9)20-13-5-4-10(7-12(13)16)14(17,18)19/h1-7H,8H2
InChIKeyKKLQJWNONFEHNK-UHFFFAOYSA-N
XLogP5.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.13
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-Dichloro-1-[4-(Chloromethyl)-2-Methoxyphenoxy]benzene
CID 23656592
4-(2-Chlorophenoxy)-2-(trifluoromethyl)benzonitrile
CID 43138564
Benzyl o-chlorophenyl ether
CID 6421527
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
4-[2-Chloro-4-(trifluoromethyl)phenoxy]phenol
CID 12940613
4-Tert-butyl-2-chloro-1-(2-chloroethoxy)benzene
CID 220308
3-Chloro-4-methoxybenzyl chloride
CID 11159814
B-(4-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid
CID 16217920
(2-((2-Chloro-5-(trifluoromethyl)phenoxy)methyl)phenyl)boronic acid
CID 16217921
(3-{[2-Chloro-5-(trifluoromethyl)phenoxy]methyl}phenyl)boronic acid
CID 16218057
3-Chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]benzonitrile
CID 2743876
1-Chloro-2-[4-(trifluoromethyl)phenoxy]benzene
CID 91128117

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene (CID 13090686) is 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(Oc2cccc(CCl)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
The InChIKey is KKLQJWNONFEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2F3O/c15-8-9-2-1-3-11(6-9)20-13-5-4-10(7-12(13)16)14(17,18)19/h1-7H,8H2.
What are the key properties of 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene?
2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene has a molecular weight of 321.13 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[3-(chloromethyl)phenoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 13090686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).