1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene

C18H19F3O — CID 10946762

IUPAC1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene
SMILESCCCCc1cccc(OC)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3O/c1-3-4-8-13-9-7-12-16(22-2)17(13)14-10-5-6-11-15(14)18(19,20)21/h5-7,9-12H,3-4,8H2,1-2H3
InChIKeyMCTFMVVKFLLEBL-UHFFFAOYSA-N
MW308.34 g/mol
LogP5.72
Rot. Bonds5

About 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene

1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene (PubChem CID 10946762) has the molecular formula C18H19F3O and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene
PubChem CID10946762
Molecular FormulaC18H19F3O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene
SMILESCCCCc1cccc(OC)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H19F3O/c1-3-4-8-13-9-7-12-16(22-2)17(13)14-10-5-6-11-15(14)18(19,20)21/h5-7,9-12H,3-4,8H2,1-2H3
InChIKeyMCTFMVVKFLLEBL-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.34
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-Methoxynaphthalene
CID 7119
Thymyl methyl ether
CID 14104
4-Methoxybiphenyl
CID 11943
Carvacryl methyl ether
CID 80790
1-Methoxynaphthalene
CID 16668
2-Methoxybiphenyl
CID 6835
1,1'-Biphenyl, 4,4'-dimethoxy-
CID 16484
6-Methoxytetralin
CID 74414
2,3-Dimethylanisole
CID 76269
2-tert-Butyl-1,4-dimethoxybenzene
CID 88792
1-Methoxy-2-[(E)-2-(2-methoxyphenyl)ethenyl]benzene
CID 708236
1-methoxy-3-[(E)-2-(4-methoxyphenyl)ethenyl]benzene
CID 14954814

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene?
The IUPAC name of 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene (CID 10946762) is 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene is CCCCc1cccc(OC)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene?
The InChIKey is MCTFMVVKFLLEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3O/c1-3-4-8-13-9-7-12-16(22-2)17(13)14-10-5-6-11-15(14)18(19,20)21/h5-7,9-12H,3-4,8H2,1-2H3.
What are the key properties of 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene?
1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene has a molecular weight of 308.34 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-methoxy-2-[2-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 10946762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).