1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene

C25H24ClF3O2 — CID 15045821

IUPAC1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene
SMILESCC(C)C(COCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3O2/c1-17(2)24(19-9-11-21(26)12-10-19)16-30-15-18-5-3-7-22(13-18)31-23-8-4-6-20(14-23)25(27,28)29/h3-14,17,24H,15-16H2,1-2H3
InChIKeyQYKPKQCRRVVJOD-UHFFFAOYSA-N
MW448.91 g/mol
LogP8.11
Rot. Bonds8

About 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene

1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene (PubChem CID 15045821) has the molecular formula C25H24ClF3O2 and a molecular weight of 448.91 g/mol. Its IUPAC name is 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene
PubChem CID15045821
Molecular FormulaC25H24ClF3O2
Molecular Weight448.91 g/mol
Exact Mass448.14
IUPAC Name1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene
SMILESCC(C)C(COCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C25H24ClF3O2/c1-17(2)24(19-9-11-21(26)12-10-19)16-30-15-18-5-3-7-22(13-18)31-23-8-4-6-20(14-23)25(27,28)29/h3-14,17,24H,15-16H2,1-2H3
InChIKeyQYKPKQCRRVVJOD-UHFFFAOYSA-N
XLogP8.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

CID 10140464
CID 10140464
CID 3067125
CID 3067125
CID 128340
CID 128340
CID 3067155
CID 3067155
CID 41822
CID 41822
CID 171608
CID 171608
CID 3067111
CID 3067111
CID 3067113
CID 3067113
CID 3067114
CID 3067114
CID 3067115
CID 3067115
CID 3067118
CID 3067118
CID 3067121
CID 3067121

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene?
The IUPAC name of 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene (CID 15045821) is 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene.
What is the SMILES notation for 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene?
The canonical SMILES for 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene is CC(C)C(COCc1cccc(Oc2cccc(C(F)(F)F)c2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene?
The InChIKey is QYKPKQCRRVVJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3O2/c1-17(2)24(19-9-11-21(26)12-10-19)16-30-15-18-5-3-7-22(13-18)31-23-8-4-6-20(14-23)25(27,28)29/h3-14,17,24H,15-16H2,1-2H3.
What are the key properties of 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene?
1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene has a molecular weight of 448.91 g/mol, XLogP of 8.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-methyl-1-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]butan-2-yl]benzene is sourced from PubChem (CID 15045821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).