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

C14H9ClF3IO — CID 142698843

IUPAC2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1cccc(Oc2ccc(CI)c(Cl)c2)c1
InChIInChI=1S/C14H9ClF3IO/c15-13-7-12(5-4-9(13)8-19)20-11-3-1-2-10(6-11)14(16,17)18/h1-7H,8H2
InChIKeyWPEMSNYRXJTYGD-UHFFFAOYSA-N
MW412.58 g/mol
LogP6.09
Rot. Bonds3

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

2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene (PubChem CID 142698843) has the molecular formula C14H9ClF3IO and a molecular weight of 412.58 g/mol. Its IUPAC name is 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
PubChem CID142698843
Molecular FormulaC14H9ClF3IO
Molecular Weight412.58 g/mol
Exact Mass411.93
IUPAC Name2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1cccc(Oc2ccc(CI)c(Cl)c2)c1
InChIInChI=1S/C14H9ClF3IO/c15-13-7-12(5-4-9(13)8-19)20-11-3-1-2-10(6-11)14(16,17)18/h1-7H,8H2
InChIKeyWPEMSNYRXJTYGD-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]acetaldehyde
CID 86049649
4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-methylbutan-2-amine
CID 141197585
2-chloro-4-[3-(trifluoromethyl)phenoxy]benzenediazonium
CID 160586100
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
4-[3-(trifluoromethyl)phenoxy]aniline
CID 2760750
tert-butyl N-[4-[2-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1-hydroxybutan-2-yl]carbamate
CID 162554791
3-[3-(trifluoromethyl)phenoxy]phenol
CID 15667768
5-[3-(trifluoromethyl)phenoxy]benzene-1,3-diamine
CID 126478251
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
CID 71146552
CID 71146552
2-amino-2-[3-[2-chloro-4-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenoxy]phenyl]propyl]propane-1,3-diol
CID 10118339

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene (CID 142698843) is 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene is FC(F)(F)c1cccc(Oc2ccc(CI)c(Cl)c2)c1.
What is the InChIKey of 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene?
The InChIKey is WPEMSNYRXJTYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3IO/c15-13-7-12(5-4-9(13)8-19)20-11-3-1-2-10(6-11)14(16,17)18/h1-7H,8H2.
What are the key properties of 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene?
2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene has a molecular weight of 412.58 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(iodomethyl)-4-[3-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 142698843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).