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

C12H13ClF4O2 — CID 103210669

IUPAC2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Cl)CCOCC(F)(F)F
InChIInChI=1S/C12H13ClF4O2/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
InChIKeyNSKJMYVBUHPDBX-UHFFFAOYSA-N
MW300.68 g/mol
LogP4.08
Rot. Bonds6

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

2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene (PubChem CID 103210669) has the molecular formula C12H13ClF4O2 and a molecular weight of 300.68 g/mol. Its IUPAC name is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene.

Molecular Properties

Compound Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
PubChem CID103210669
Molecular FormulaC12H13ClF4O2
Molecular Weight300.68 g/mol
Exact Mass300.05
IUPAC Name2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene
SMILESCOc1ccc(F)cc1C(Cl)CCOCC(F)(F)F
InChIInChI=1S/C12H13ClF4O2/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
InChIKeyNSKJMYVBUHPDBX-UHFFFAOYSA-N
XLogP4.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.68
LogP ≤ 54.08
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-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-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-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethoxybenzene
CID 103210551
2-(1-chloro-2,2,2-trifluoroethyl)-4-fluoro-1-methoxybenzene
CID 61086434
2-bromo-1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxybenzene
CID 103210755
1-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-methoxy-2-methylbenzene
CID 103210577
2-[1-bromo-3-(2,2,2-trifluoroethoxy)propyl]-4-chloro-1-methoxybenzene
CID 103211396
1-(2-fluoro-3-methoxyphenyl)-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 103148107
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,3-difluoro-5-methoxybenzene
CID 103210489
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-1,4-dimethylbenzene
CID 103210607
5-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-2-fluoro-1,3-dimethylbenzene
CID 103211169
4-fluoro-1-methoxy-2-propan-2-ylbenzene
CID 53399241
3,3,3-trifluoro-1-(5-fluoro-2-methoxyphenyl)propan-1-ol
CID 61087261
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107698784

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene?
The IUPAC name of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene (CID 103210669) is 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene.
What is the SMILES notation for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene?
The canonical SMILES for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene is COc1ccc(F)cc1C(Cl)CCOCC(F)(F)F.
What is the InChIKey of 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene?
The InChIKey is NSKJMYVBUHPDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4O2/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-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene?
2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene has a molecular weight of 300.68 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-(2,2,2-trifluoroethoxy)propyl]-4-fluoro-1-methoxybenzene is sourced from PubChem (CID 103210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).