2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene

C12H13BrClF3O2 — CID 103211396

IUPAC2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(Br)CCOCC(F)(F)F
InChIInChI=1S/C12H13BrClF3O2/c1-18-11-3-2-8(14)6-9(11)10(13)4-5-19-7-12(15,16)17/h2-3,6,10H,4-5,7H2,1H3
InChIKeyDLZXITSWXFHLSQ-UHFFFAOYSA-N
MW361.59 g/mol
LogP4.75
Rot. Bonds6

About 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene

2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene (PubChem CID 103211396) has the molecular formula C12H13BrClF3O2 and a molecular weight of 361.59 g/mol. Its IUPAC name is 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene.

Molecular Properties

Compound Name2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
PubChem CID103211396
Molecular FormulaC12H13BrClF3O2
Molecular Weight361.59 g/mol
Exact Mass359.97
IUPAC Name2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
SMILESCOc1ccc(Cl)cc1C(Br)CCOCC(F)(F)F
InChIInChI=1S/C12H13BrClF3O2/c1-18-11-3-2-8(14)6-9(11)10(13)4-5-19-7-12(15,16)17/h2-3,6,10H,4-5,7H2,1H3
InChIKeyDLZXITSWXFHLSQ-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.59
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
CID 103210669
2-(1-bromononyl)-4-chloro-1-methoxybenzene
CID 104546445
(1R)-1-[5-chloro-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]ethanamine
CID 78932807
(5-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 63896012
1-(3-bromo-4-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103207108
4-chloro-2-propan-2-yl-1-(2,2,2-trifluoroethoxy)benzene
CID 18741298
1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 66511237
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2,2-trifluoroethanamine
CID 56971852
1-[1-bromo-2-(2,2,2-trifluoroethoxy)ethyl]-2,4-dichlorobenzene
CID 103211043
4-amino-3-(5-chloro-2-methoxyphenyl)-1,1,1-trifluorobutan-2-ol
CID 65190623

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene?
The IUPAC name of 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene (CID 103211396) is 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene.
What is the SMILES notation for 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene?
The canonical SMILES for 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene is COc1ccc(Cl)cc1C(Br)CCOCC(F)(F)F.
What is the InChIKey of 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene?
The InChIKey is DLZXITSWXFHLSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF3O2/c1-18-11-3-2-8(14)6-9(11)10(13)4-5-19-7-12(15,16)17/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene?
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene has a molecular weight of 361.59 g/mol, XLogP of 4.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene is sourced from PubChem (CID 103211396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).