1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene

C33H35F7O — CID 139711135

IUPAC1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C33H35F7O/c1-3-5-7-14-24-15-10-11-20-32(24,41-33(38,39)40)25(4-2)27-30(36)28(34)26(29(35)31(27)37)23-18-16-22(17-19-23)21-12-8-6-9-13-21/h6,8-9,12-13,16-19,24-25H,3-5,7,10-11,14-15,20H2,1-2H3
InChIKeyBWHAGLNYLABOCP-UHFFFAOYSA-N
MW580.63 g/mol
LogP11.12
Rot. Bonds10

About 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene

1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene (PubChem CID 139711135) has the molecular formula C33H35F7O and a molecular weight of 580.63 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
PubChem CID139711135
Molecular FormulaC33H35F7O
Molecular Weight580.63 g/mol
Exact Mass580.26
IUPAC Name1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene
SMILESCCCCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F
InChIInChI=1S/C33H35F7O/c1-3-5-7-14-24-15-10-11-20-32(24,41-33(38,39)40)25(4-2)27-30(36)28(34)26(29(35)31(27)37)23-18-16-22(17-19-23)21-12-8-6-9-13-21/h6,8-9,12-13,16-19,24-25H,3-5,7,10-11,14-15,20H2,1-2H3
InChIKeyBWHAGLNYLABOCP-UHFFFAOYSA-N
XLogP11.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1,2,4,5-tetrafluoro-3-(4-phenylphenyl)-6-[1-[2-propyl-1-(trifluoromethoxy)cyclohexyl]propyl]benzene
CID 139711170
1,2,4,5-tetrafluoro-3-[1-(1-methoxy-2-pentylcyclohexyl)propyl]-6-(4-phenylphenyl)benzene
CID 139711141
1-[1-[2-butyl-1-(trifluoromethyl)cyclohexyl]propyl]-2,3,5,6-tetrafluoro-4-(2-fluoro-4-phenylphenyl)benzene
CID 139711119
1-fluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001907
1,3-difluoro-2-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001920
1,3-difluoro-5-[1-(2-pentylcyclohexyl)propyl]-2-(4-phenylphenyl)benzene
CID 139711183
1,3-difluoro-2-[2-propyl-1-(trifluoromethoxy)cyclohexyl]naphthalene
CID 141001896
5-[1-(2-butyl-2-fluorocyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711127
5-[1-(2-butylcyclohexyl)-3-fluoropropyl]-1,3-difluoro-2-(4-phenylphenyl)benzene
CID 139711149
1,2,3,4,5-pentafluoro-6-[4-(4-phenylphenyl)phenyl]benzene
CID 102031632
2-pentadecyl-1-phenylcyclobutan-1-ol
CID 66721936
3-fluoro-2-phenyl-1-(1-propylcyclohexyl)-4-(trifluoromethyl)benzene
CID 141298353

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene (CID 139711135) is 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene is CCCCCC1CCCCC1(OC(F)(F)F)C(CC)c1c(F)c(F)c(-c2ccc(-c3ccccc3)cc2)c(F)c1F.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene?
The InChIKey is BWHAGLNYLABOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F7O/c1-3-5-7-14-24-15-10-11-20-32(24,41-33(38,39)40)25(4-2)27-30(36)28(34)26(29(35)31(27)37)23-18-16-22(17-19-23)21-12-8-6-9-13-21/h6,8-9,12-13,16-19,24-25H,3-5,7,10-11,14-15,20H2,1-2H3.
What are the key properties of 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene?
1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene has a molecular weight of 580.63 g/mol, XLogP of 11.12, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-[1-[2-pentyl-1-(trifluoromethoxy)cyclohexyl]propyl]-6-(4-phenylphenyl)benzene is sourced from PubChem (CID 139711135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).