4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene

C19H20ClF3O — CID 126760648

IUPAC4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene
SMILESCCC(CC)c1ccc(Cl)cc1-c1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C19H20ClF3O/c1-4-13(5-2)16-8-7-15(20)11-17(16)14-6-9-18(12(3)10-14)24-19(21,22)23/h6-11,13H,4-5H2,1-3H3
InChIKeySAZWMKGMDQKZTP-UHFFFAOYSA-N
MW356.82 g/mol
LogP7.12
Rot. Bonds5

About 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene

4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene (PubChem CID 126760648) has the molecular formula C19H20ClF3O and a molecular weight of 356.82 g/mol. Its IUPAC name is 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene.

Molecular Properties

Compound Name4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene
PubChem CID126760648
Molecular FormulaC19H20ClF3O
Molecular Weight356.82 g/mol
Exact Mass356.12
IUPAC Name4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene
SMILESCCC(CC)c1ccc(Cl)cc1-c1ccc(OC(F)(F)F)c(C)c1
InChIInChI=1S/C19H20ClF3O/c1-4-13(5-2)16-8-7-15(20)11-17(16)14-6-9-18(12(3)10-14)24-19(21,22)23/h6-11,13H,4-5H2,1-3H3
InChIKeySAZWMKGMDQKZTP-UHFFFAOYSA-N
XLogP7.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.82
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-2-fluorobenzene
CID 126760329
4-chloro-2-methyl-1-(trifluoromethoxy)benzene;ethane
CID 143548597
2-chloro-4-(5-chloro-2-pentan-3-ylphenyl)-1-propan-2-yloxybenzene
CID 126760257
2-chloro-4-fluoro-1-[3-methyl-4-(trifluoromethoxy)phenyl]benzene
CID 58902883
2-methyl-4-(2-methylphenyl)-1-(trifluoromethoxy)benzene
CID 69483176
2-chloro-4-(5-chloro-2-hexan-3-ylphenyl)-1-propan-2-yloxybenzene
CID 134401016
3-(5-chloro-2-pentan-3-ylphenyl)benzoic acid
CID 134401341
4-chloro-1-pentan-3-yl-2-(trifluoromethyl)benzene
CID 146382696
3-fluoro-4-[3-methyl-4-(trifluoromethoxy)phenyl]benzonitrile
CID 58902818
1-chloro-2-methyl-4-[2-(trifluoromethoxy)phenyl]benzene
CID 134627988
4-chloro-1-methoxy-2-[4-(trifluoromethoxy)phenyl]benzene
CID 134629678
2,4-dichloro-1-pentan-3-ylbenzene
CID 18711414

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene?
The IUPAC name of 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene (CID 126760648) is 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene.
What is the SMILES notation for 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene?
The canonical SMILES for 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene is CCC(CC)c1ccc(Cl)cc1-c1ccc(OC(F)(F)F)c(C)c1.
What is the InChIKey of 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene?
The InChIKey is SAZWMKGMDQKZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3O/c1-4-13(5-2)16-8-7-15(20)11-17(16)14-6-9-18(12(3)10-14)24-19(21,22)23/h6-11,13H,4-5H2,1-3H3.
What are the key properties of 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene?
4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene has a molecular weight of 356.82 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-methyl-4-(trifluoromethoxy)phenyl]-1-pentan-3-ylbenzene is sourced from PubChem (CID 126760648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).