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

C16H13ClF3IO — CID 23094158

IUPAC2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccccc1Oc1ccc(CCCI)c(Cl)c1
InChIInChI=1S/C16H13ClF3IO/c17-14-10-12(8-7-11(14)4-3-9-21)22-15-6-2-1-5-13(15)16(18,19)20/h1-2,5-8,10H,3-4,9H2
InChIKeyFESKVPHQPMBWTF-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.52
Rot. Bonds5

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

2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene (PubChem CID 23094158) has the molecular formula C16H13ClF3IO and a molecular weight of 440.63 g/mol. Its IUPAC name is 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene.

Molecular Properties

Compound Name2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene
PubChem CID23094158
Molecular FormulaC16H13ClF3IO
Molecular Weight440.63 g/mol
Exact Mass439.97
IUPAC Name2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene
SMILESFC(F)(F)c1ccccc1Oc1ccc(CCCI)c(Cl)c1
InChIInChI=1S/C16H13ClF3IO/c17-14-10-12(8-7-11(14)4-3-9-21)22-15-6-2-1-5-13(15)16(18,19)20/h1-2,5-8,10H,3-4,9H2
InChIKeyFESKVPHQPMBWTF-UHFFFAOYSA-N
XLogP6.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.52
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-Chloro-4-(o-tolyloxy)benzonitrile
CID 11507014
1-Chloro-2-(4-ethoxybenzyl)-4-iodobenzene
CID 25207582
Benzene, 1,1'-oxybis-, monochloro mono(2-methylpropyl) deriv.
CID 172551
Benzyl 3-chlorophenyl ether
CID 13702
5-chloro-6-iodo-3,4-dihydro-2H-1-benzopyran
CID 59606716
1-Chloro-2-[[4-(cyclopropylmethyl)phenoxy]methyl]benzene
CID 6482557
(z)-1-(4-Chlorophenyl)-3,3,3-trifluoro-1-(4-methoxyphenyl)propene
CID 12187366
1-Chloro-4-[difluoro(phenoxy)methyl]benzene
CID 14087393
1-Chloro-3-fluoro-2-(4-methylphenoxymethyl)benzene
CID 20754499
1-Chloro-3-methoxy-2-(trifluoromethyl)benzene
CID 90926660
1-Chloro-2-[4-(trifluoromethyl)phenoxy]benzene
CID 91128117
1,3-Dichloro-5-(3,3-difluoro-3-phenoxyprop-1-en-2-yl)benzene
CID 164523734

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene?
The IUPAC name of 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene (CID 23094158) is 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene.
What is the SMILES notation for 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene?
The canonical SMILES for 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene is FC(F)(F)c1ccccc1Oc1ccc(CCCI)c(Cl)c1.
What is the InChIKey of 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene?
The InChIKey is FESKVPHQPMBWTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3IO/c17-14-10-12(8-7-11(14)4-3-9-21)22-15-6-2-1-5-13(15)16(18,19)20/h1-2,5-8,10H,3-4,9H2.
What are the key properties of 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene?
2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene has a molecular weight of 440.63 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(3-iodopropyl)-4-[2-(trifluoromethyl)phenoxy]benzene is sourced from PubChem (CID 23094158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).