1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene

C28H27F5O — CID 67595250

IUPAC1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C28H27F5O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(29)27(33)28(22)34-21-15-24(30)26(32)25(31)16-21/h9-18H,2-8H2,1H3
InChIKeyPTGXNLGVWVZKDF-UHFFFAOYSA-N
MW474.51 g/mol
LogP9.31
Rot. Bonds7

About 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene

1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene (PubChem CID 67595250) has the molecular formula C28H27F5O and a molecular weight of 474.51 g/mol. Its IUPAC name is 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene.

Molecular Properties

Compound Name1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
PubChem CID67595250
Molecular FormulaC28H27F5O
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene
SMILESCCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C28H27F5O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(29)27(33)28(22)34-21-15-24(30)26(32)25(31)16-21/h9-18H,2-8H2,1H3
InChIKeyPTGXNLGVWVZKDF-UHFFFAOYSA-N
XLogP9.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-[4-(trifluoromethoxy)phenoxy]benzene
CID 22440352
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1-[4-(4-butylcyclohexyl)phenyl]-2,4,5-trifluorobenzene
CID 67805684
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
CID 162030737
CID 162030737
5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
1,2,3-trifluoro-5-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]benzene
CID 20596680
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
1,2-difluoro-4-methyl-5-[4-(4-propylcyclohexyl)phenyl]-3-[4-(trifluoromethyl)phenoxy]benzene
CID 22941351
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene?
The IUPAC name of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene (CID 67595250) is 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene.
What is the SMILES notation for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene?
The canonical SMILES for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene is CCCCC1CCC(c2ccc(-c3ccc(F)c(F)c3Oc3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene?
The InChIKey is PTGXNLGVWVZKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F5O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)22-13-14-23(29)27(33)28(22)34-21-15-24(30)26(32)25(31)16-21/h9-18H,2-8H2,1H3.
What are the key properties of 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene?
1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene has a molecular weight of 474.51 g/mol, XLogP of 9.31, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butylcyclohexyl)phenyl]-3,4-difluoro-2-(3,4,5-trifluorophenoxy)benzene is sourced from PubChem (CID 67595250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).