1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene

C8H5ClF4O — CID 15582611

IUPAC1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF4O/c1-4-2-5(14-8(11,12)13)3-6(9)7(4)10/h2-3H,1H3
InChIKeyGSSGERIWFXJIAX-UHFFFAOYSA-N
MW228.57 g/mol
LogP3.69
Rot. Bonds1

About 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene

1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene (PubChem CID 15582611) has the molecular formula C8H5ClF4O and a molecular weight of 228.57 g/mol. Its IUPAC name is 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene
PubChem CID15582611
Molecular FormulaC8H5ClF4O
Molecular Weight228.57 g/mol
Exact Mass228.00
IUPAC Name1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)cc(Cl)c1F
InChIInChI=1S/C8H5ClF4O/c1-4-2-5(14-8(11,12)13)3-6(9)7(4)10/h2-3H,1H3
InChIKeyGSSGERIWFXJIAX-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.57
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene (CID 15582611) is 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene is Cc1cc(OC(F)(F)F)cc(Cl)c1F.
What is the InChIKey of 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene?
The InChIKey is GSSGERIWFXJIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF4O/c1-4-2-5(14-8(11,12)13)3-6(9)7(4)10/h2-3H,1H3.
What are the key properties of 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene?
1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene has a molecular weight of 228.57 g/mol, XLogP of 3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-3-methyl-5-(trifluoromethoxy)benzene is sourced from PubChem (CID 15582611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).