1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene

C16H13BrClF3O — CID 22225877

IUPAC1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene
SMILESFC(F)(F)c1ccc(OC(CCCl)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrClF3O/c17-13-5-1-11(2-6-13)15(9-10-18)22-14-7-3-12(4-8-14)16(19,20)21/h1-8,15H,9-10H2
InChIKeyHANPIVSXUIPOEA-UHFFFAOYSA-N
MW393.63 g/mol
LogP6.22
Rot. Bonds5

About 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene

1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene (PubChem CID 22225877) has the molecular formula C16H13BrClF3O and a molecular weight of 393.63 g/mol. Its IUPAC name is 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene
PubChem CID22225877
Molecular FormulaC16H13BrClF3O
Molecular Weight393.63 g/mol
Exact Mass391.98
IUPAC Name1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene
SMILESFC(F)(F)c1ccc(OC(CCCl)c2ccc(Br)cc2)cc1
InChIInChI=1S/C16H13BrClF3O/c17-13-5-1-11(2-6-13)15(9-10-18)22-14-7-3-12(4-8-14)16(19,20)21/h1-8,15H,9-10H2
InChIKeyHANPIVSXUIPOEA-UHFFFAOYSA-N
XLogP6.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.63
LogP ≤ 56.22
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

1-(3-chloro-1-phenylpropoxy)-4-(trifluoromethyl)benzene
CID 12851437
N-chloro-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 54285023
methyl-[3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]azanium
CID 15940193
(3S)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;hydrochloride
CID 3058750
1-[(1S)-3-chloro-1-phenoxypropyl]-4-fluorobenzene
CID 39364379
2-(4-bromophenoxy)-2-(4-bromophenyl)ethanamine
CID 55016034
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
4-[5,5,5-trifluoro-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128173
1-(1-phenylbut-3-enoxy)-4-(trifluoromethyl)benzene
CID 11130099
1-[3-chloro-1-(4-fluorophenyl)propoxy]-4-phenylbenzene
CID 22225851
1-[1-phenyl-3-(4-propylcyclohexyl)propoxy]-4-(trifluoromethyl)benzene
CID 67613693
1-chloro-4-[(1R)-3-chloro-1-phenoxypropyl]benzene
CID 39380952

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene?
The IUPAC name of 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene (CID 22225877) is 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene.
What is the SMILES notation for 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene?
The canonical SMILES for 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene is FC(F)(F)c1ccc(OC(CCCl)c2ccc(Br)cc2)cc1.
What is the InChIKey of 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene?
The InChIKey is HANPIVSXUIPOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClF3O/c17-13-5-1-11(2-6-13)15(9-10-18)22-14-7-3-12(4-8-14)16(19,20)21/h1-8,15H,9-10H2.
What are the key properties of 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene?
1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene has a molecular weight of 393.63 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[3-chloro-1-[4-(trifluoromethyl)phenoxy]propyl]benzene is sourced from PubChem (CID 22225877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).