1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene

C17H13BrF6O — CID 10048141

IUPAC1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(OCCBr)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13BrF6O/c18-9-10-25-15(11-1-5-13(6-2-11)16(19,20)21)12-3-7-14(8-4-12)17(22,23)24/h1-8,15H,9-10H2
InChIKeyPDLSSPHFZYZXRI-UHFFFAOYSA-N
MW427.18 g/mol
LogP6.23
Rot. Bonds5

About 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene

1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene (PubChem CID 10048141) has the molecular formula C17H13BrF6O and a molecular weight of 427.18 g/mol. Its IUPAC name is 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
PubChem CID10048141
Molecular FormulaC17H13BrF6O
Molecular Weight427.18 g/mol
Exact Mass426.01
IUPAC Name1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene
SMILESFC(F)(F)c1ccc(C(OCCBr)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C17H13BrF6O/c18-9-10-25-15(11-1-5-13(6-2-11)16(19,20)21)12-3-7-14(8-4-12)17(22,23)24/h1-8,15H,9-10H2
InChIKeyPDLSSPHFZYZXRI-UHFFFAOYSA-N
XLogP6.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.18
LogP ≤ 56.23
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-fluorophenyl)-[4-(trifluoromethyl)phenyl]methoxy]ethanamine
CID 56693384
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
1-(2-bromoethylsulfanyl)-4-(trifluoromethyl)benzene
CID 154202846
2-bromoethyl N-[4-(trifluoromethyl)phenyl]carbamate
CID 103970519
1-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperidine-2-carboxylic acid
CID 57197450
cis-(1R,2S)-2-[2-[bis[4-(trifluoromethyl)phenyl]methoxy]ethyl-methylamino]cyclohexane-1-carboxylic acid
CID 118729872
1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
(1R)-2-fluoro-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 130899133
3-methoxy-2-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 117245008

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene (CID 10048141) is 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene is FC(F)(F)c1ccc(C(OCCBr)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
The InChIKey is PDLSSPHFZYZXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF6O/c18-9-10-25-15(11-1-5-13(6-2-11)16(19,20)21)12-3-7-14(8-4-12)17(22,23)24/h1-8,15H,9-10H2.
What are the key properties of 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene?
1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene has a molecular weight of 427.18 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromoethoxy-[4-(trifluoromethyl)phenyl]methyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 10048141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).