1-chloro-2-methyl-4-(trifluoromethoxy)benzene

C8H6ClF3O — CID 12513081

IUPAC1-chloro-2-methyl-4-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyLNSKNXCMOWBYPE-UHFFFAOYSA-N
MW210.58 g/mol
LogP3.55
Rot. Bonds1

About 1-chloro-2-methyl-4-(trifluoromethoxy)benzene

1-chloro-2-methyl-4-(trifluoromethoxy)benzene (PubChem CID 12513081) has the molecular formula C8H6ClF3O and a molecular weight of 210.58 g/mol. Its IUPAC name is 1-chloro-2-methyl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-chloro-2-methyl-4-(trifluoromethoxy)benzene
PubChem CID12513081
Molecular FormulaC8H6ClF3O
Molecular Weight210.58 g/mol
Exact Mass210.01
IUPAC Name1-chloro-2-methyl-4-(trifluoromethoxy)benzene
SMILESCc1cc(OC(F)(F)F)ccc1Cl
InChIInChI=1S/C8H6ClF3O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3
InChIKeyLNSKNXCMOWBYPE-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-4-(trifluoromethoxy)benzene?
The IUPAC name of 1-chloro-2-methyl-4-(trifluoromethoxy)benzene (CID 12513081) is 1-chloro-2-methyl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-chloro-2-methyl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 1-chloro-2-methyl-4-(trifluoromethoxy)benzene is Cc1cc(OC(F)(F)F)ccc1Cl.
What is the InChIKey of 1-chloro-2-methyl-4-(trifluoromethoxy)benzene?
The InChIKey is LNSKNXCMOWBYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClF3O/c1-5-4-6(2-3-7(5)9)13-8(10,11)12/h2-4H,1H3.
What are the key properties of 1-chloro-2-methyl-4-(trifluoromethoxy)benzene?
1-chloro-2-methyl-4-(trifluoromethoxy)benzene has a molecular weight of 210.58 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 12513081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).