butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene

C14H20ClF3O2 — CID 70254612

IUPACbutane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCC.COc1cc(COCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF3O2.C4H10/c1-15-9-4-7(2-3-8(9)11)5-16-6-10(12,13)14;1-3-4-2/h2-4H,5-6H2,1H3;3-4H2,1-2H3
InChIKeyITVNJFMRIXUJCT-UHFFFAOYSA-N
MW312.76 g/mol
LogP5.23
Rot. Bonds5

About butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene

butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 70254612) has the molecular formula C14H20ClF3O2 and a molecular weight of 312.76 g/mol. Its IUPAC name is butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Namebutane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID70254612
Molecular FormulaC14H20ClF3O2
Molecular Weight312.76 g/mol
Exact Mass312.11
IUPAC Namebutane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCC.COc1cc(COCC(F)(F)F)ccc1Cl
InChIInChI=1S/C10H10ClF3O2.C4H10/c1-15-9-4-7(2-3-8(9)11)5-16-6-10(12,13)14;1-3-4-2/h2-4H,5-6H2,1H3;3-4H2,1-2H3
InChIKeyITVNJFMRIXUJCT-UHFFFAOYSA-N
XLogP5.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.76
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene (CID 70254612) is butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene is CCCC.COc1cc(COCC(F)(F)F)ccc1Cl.
What is the InChIKey of butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is ITVNJFMRIXUJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3O2.C4H10/c1-15-9-4-7(2-3-8(9)11)5-16-6-10(12,13)14;1-3-4-2/h2-4H,5-6H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene?
butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 312.76 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;1-chloro-2-methoxy-4-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 70254612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).