1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene

C14H16Br2ClF3O — CID 79446848

IUPAC1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
SMILESFC(F)(F)COCCCC(CBr)(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H16Br2ClF3O/c15-8-13(9-16,11-3-1-4-12(17)7-11)5-2-6-21-10-14(18,19)20/h1,3-4,7H,2,5-6,8-10H2
InChIKeyQFUIPRKMZGDNCA-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.73
Rot. Bonds8

About 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene

1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene (PubChem CID 79446848) has the molecular formula C14H16Br2ClF3O and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
PubChem CID79446848
Molecular FormulaC14H16Br2ClF3O
Molecular Weight452.54 g/mol
Exact Mass449.92
IUPAC Name1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene
SMILESFC(F)(F)COCCCC(CBr)(CBr)c1cccc(Cl)c1
InChIInChI=1S/C14H16Br2ClF3O/c15-8-13(9-16,11-3-1-4-12(17)7-11)5-2-6-21-10-14(18,19)20/h1,3-4,7H,2,5-6,8-10H2
InChIKeyQFUIPRKMZGDNCA-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(bromomethyl)-6-methylheptan-2-yl]-3-chlorobenzene
CID 83169386
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-2-methylbenzene
CID 79446247
1-[1-bromo-2-(bromomethyl)-3-methoxypropan-2-yl]-3-chlorobenzene
CID 103985355
1-[2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentyl]-3-chlorobenzene
CID 66043122
1-[1-bromo-2-(bromomethyl)-5-ethoxypentan-2-yl]-3-methylbenzene
CID 79455743
1-chloro-3-(1,2,3-tribromopropan-2-yl)benzene
CID 10960134
1-[4-butoxy-1-chloro-2-(chloromethyl)butan-2-yl]-3-chlorobenzene
CID 79453753
2-[(3-chlorophenyl)methyl]-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62528398
1-bromo-3-[1-bromo-2-(bromomethyl)-5-methoxypentan-2-yl]benzene
CID 79455690
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
1-bromo-2-[1-bromo-2-(bromomethyl)-3-(2,2,2-trifluoroethoxy)propan-2-yl]benzene
CID 106706660
2-(2-bromophenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]propane-1,3-diol
CID 79445713

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene?
The IUPAC name of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene (CID 79446848) is 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene.
What is the SMILES notation for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene?
The canonical SMILES for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene is FC(F)(F)COCCCC(CBr)(CBr)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene?
The InChIKey is QFUIPRKMZGDNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2ClF3O/c15-8-13(9-16,11-3-1-4-12(17)7-11)5-2-6-21-10-14(18,19)20/h1,3-4,7H,2,5-6,8-10H2.
What are the key properties of 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene?
1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene has a molecular weight of 452.54 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(bromomethyl)-5-(2,2,2-trifluoroethoxy)pentan-2-yl]-3-chlorobenzene is sourced from PubChem (CID 79446848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).