2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene

C14H18BrF3O2 — CID 102714644

IUPAC2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
SMILESCCCCCCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H18BrF3O2/c1-2-3-4-5-6-9-19-11-7-8-13(12(15)10-11)20-14(16,17)18/h7-8,10H,2-6,9H2,1H3
InChIKeyMNIBRIXHEOMJHC-UHFFFAOYSA-N
MW355.19 g/mol
LogP5.70
Rot. Bonds8

About 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene

2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene (PubChem CID 102714644) has the molecular formula C14H18BrF3O2 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
PubChem CID102714644
Molecular FormulaC14H18BrF3O2
Molecular Weight355.19 g/mol
Exact Mass354.04
IUPAC Name2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
SMILESCCCCCCCOc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C14H18BrF3O2/c1-2-3-4-5-6-9-19-11-7-8-13(12(15)10-11)20-14(16,17)18/h7-8,10H,2-6,9H2,1H3
InChIKeyMNIBRIXHEOMJHC-UHFFFAOYSA-N
XLogP5.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309
2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
1-bromo-2-fluoro-4-tetradecoxybenzene
CID 23354727
2-chloro-4-(4-pentoxyphenyl)-1-(trifluoromethoxy)benzene
CID 91106726
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]-3-methylbutan-1-amine
CID 102715012
1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole
CID 102674559
N-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]cyclopentanamine
CID 102715022
2-bromo-1-(3-bromopropoxy)-4-(trifluoromethoxy)benzene
CID 171115636

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene?
The IUPAC name of 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene (CID 102714644) is 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene?
The canonical SMILES for 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene is CCCCCCCOc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene?
The InChIKey is MNIBRIXHEOMJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3O2/c1-2-3-4-5-6-9-19-11-7-8-13(12(15)10-11)20-14(16,17)18/h7-8,10H,2-6,9H2,1H3.
What are the key properties of 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene?
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene has a molecular weight of 355.19 g/mol, XLogP of 5.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 102714644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).