2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

C12H13ClF4O2 — CID 107698784

IUPAC2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESFc1ccc(OCCCOCC(F)(F)F)c(CCl)c1
InChIInChI=1S/C12H13ClF4O2/c13-7-9-6-10(14)2-3-11(9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2
InChIKeyHNXILUCWGZMADU-UHFFFAOYSA-N
MW300.68 g/mol
LogP3.91
Rot. Bonds7

About 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene

2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (PubChem CID 107698784) has the molecular formula C12H13ClF4O2 and a molecular weight of 300.68 g/mol. Its IUPAC name is 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.

Molecular Properties

Compound Name2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
PubChem CID107698784
Molecular FormulaC12H13ClF4O2
Molecular Weight300.68 g/mol
Exact Mass300.05
IUPAC Name2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
SMILESFc1ccc(OCCCOCC(F)(F)F)c(CCl)c1
InChIInChI=1S/C12H13ClF4O2/c13-7-9-6-10(14)2-3-11(9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2
InChIKeyHNXILUCWGZMADU-UHFFFAOYSA-N
XLogP3.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.68
LogP ≤ 53.91
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'}

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Related Compounds

2-(chloromethyl)-1-(2-cyclohexylethoxy)-4-fluorobenzene
CID 114191447
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
2-[2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]acetic acid
CID 80740396
4-(3-chloroprop-1-ynyl)-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 63214416
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
5-chloro-1-(chloromethyl)-3-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 104666332
[5-methoxy-2-[3-(2,2,2-trifluoroethoxy)propoxy]phenyl]methanamine
CID 61490995
1-[5-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107695379
1-[3-(2,2,2-trifluoroethoxy)propoxy]naphthalene
CID 64764413
N-[[2-(3-ethoxypropoxy)-5-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 107696639
4-bromo-2-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 55162879
2-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 54961869

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The IUPAC name of 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene (CID 107698784) is 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene.
What is the SMILES notation for 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The canonical SMILES for 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is Fc1ccc(OCCCOCC(F)(F)F)c(CCl)c1.
What is the InChIKey of 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
The InChIKey is HNXILUCWGZMADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF4O2/c13-7-9-6-10(14)2-3-11(9)19-5-1-4-18-8-12(15,16)17/h2-3,6H,1,4-5,7-8H2.
What are the key properties of 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene?
2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene has a molecular weight of 300.68 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene is sourced from PubChem (CID 107698784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).