2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene

C14H9ClF4O — CID 58902883

IUPAC2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2ccc(F)cc2Cl)ccc1OC(F)(F)F
InChIInChI=1S/C14H9ClF4O/c1-8-6-9(2-5-13(8)20-14(17,18)19)11-4-3-10(16)7-12(11)15/h2-7H,1H3
InChIKeyQTEQDPYUAXQNMZ-UHFFFAOYSA-N
MW304.67 g/mol
LogP5.35
Rot. Bonds2

About 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene

2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene (PubChem CID 58902883) has the molecular formula C14H9ClF4O and a molecular weight of 304.67 g/mol. Its IUPAC name is 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
PubChem CID58902883
Molecular FormulaC14H9ClF4O
Molecular Weight304.67 g/mol
Exact Mass304.03
IUPAC Name2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2ccc(F)cc2Cl)ccc1OC(F)(F)F
InChIInChI=1S/C14H9ClF4O/c1-8-6-9(2-5-13(8)20-14(17,18)19)11-4-3-10(16)7-12(11)15/h2-7H,1H3
InChIKeyQTEQDPYUAXQNMZ-UHFFFAOYSA-N
XLogP5.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.67
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene (CID 58902883) is 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene is Cc1cc(-c2ccc(F)cc2Cl)ccc1OC(F)(F)F.
What is the InChIKey of 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is QTEQDPYUAXQNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF4O/c1-8-6-9(2-5-13(8)20-14(17,18)19)11-4-3-10(16)7-12(11)15/h2-7H,1H3.
What are the key properties of 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene?
2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 304.67 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 58902883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).