2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene

C54H52F10O3 — CID 139813391

IUPAC2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCCc1ccc(C(F)(F)c2c(COCC(F)(F)F)ccc(Oc3ccc(COCC(F)(F)F)c(C(F)(F)c4ccc(CCCC)cc4)c3Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C54H52F10O3/c1-3-5-13-37-19-25-43(26-20-37)53(61,62)49-41(33-65-35-51(55,56)57)23-29-47(45(49)31-39-15-9-7-10-16-39)67-48-30-24-42(34-66-36-52(58,59)60)50(46(48)32-40-17-11-8-12-18-40)54(63,64)44-27-21-38(22-28-44)14-6-4-2/h7-12,15-30H,3-6,13-14,31-36H2,1-2H3
InChIKeyFNSACKHECFIIMP-UHFFFAOYSA-N
MW938.99 g/mol
LogP15.78
Rot. Bonds22

About 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene

2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene (PubChem CID 139813391) has the molecular formula C54H52F10O3 and a molecular weight of 938.99 g/mol. Its IUPAC name is 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene.

Molecular Properties

Compound Name2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
PubChem CID139813391
Molecular FormulaC54H52F10O3
Molecular Weight938.99 g/mol
Exact Mass938.38
IUPAC Name2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
SMILESCCCCc1ccc(C(F)(F)c2c(COCC(F)(F)F)ccc(Oc3ccc(COCC(F)(F)F)c(C(F)(F)c4ccc(CCCC)cc4)c3Cc3ccccc3)c2Cc2ccccc2)cc1
InChIInChI=1S/C54H52F10O3/c1-3-5-13-37-19-25-43(26-20-37)53(61,62)49-41(33-65-35-51(55,56)57)23-29-47(45(49)31-39-15-9-7-10-16-39)67-48-30-24-42(34-66-36-52(58,59)60)50(46(48)32-40-17-11-8-12-18-40)54(63,64)44-27-21-38(22-28-44)14-6-4-2/h7-12,15-30H,3-6,13-14,31-36H2,1-2H3
InChIKeyFNSACKHECFIIMP-UHFFFAOYSA-N
XLogP15.78
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.99
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene with MolForge

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Related Compounds

2-benzyl-1-[2-benzyl-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[difluoro-[4-(2-fluoro-4-propylphenyl)phenyl]methyl]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813634
2-[(4-methylphenyl)methyl]-1-[2-[(4-methylphenyl)methyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-4-(2,2,2-trifluoroethoxymethyl)benzene
CID 139813203
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
1-[difluoro-(4-pentylphenyl)methyl]-4-propylbenzene
CID 20705616
butylbenzene;propylbenzene
CID 142022125
1-(3-pentoxypropyl)-4-(trifluoromethyl)benzene
CID 91401204
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
butylbenzene;hydroxylamine
CID 175142403
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The IUPAC name of 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene (CID 139813391) is 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene.
What is the SMILES notation for 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The canonical SMILES for 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene is CCCCc1ccc(C(F)(F)c2c(COCC(F)(F)F)ccc(Oc3ccc(COCC(F)(F)F)c(C(F)(F)c4ccc(CCCC)cc4)c3Cc3ccccc3)c2Cc2ccccc2)cc1.
What is the InChIKey of 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
The InChIKey is FNSACKHECFIIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H52F10O3/c1-3-5-13-37-19-25-43(26-20-37)53(61,62)49-41(33-65-35-51(55,56)57)23-29-47(45(49)31-39-15-9-7-10-16-39)67-48-30-24-42(34-66-36-52(58,59)60)50(46(48)32-40-17-11-8-12-18-40)54(63,64)44-27-21-38(22-28-44)14-6-4-2/h7-12,15-30H,3-6,13-14,31-36H2,1-2H3.
What are the key properties of 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene?
2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene has a molecular weight of 938.99 g/mol, XLogP of 15.78, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[2-benzyl-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)phenoxy]-3-[(4-butylphenyl)-difluoromethyl]-4-(2,2,2-trifluoroethoxymethyl)benzene is sourced from PubChem (CID 139813391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).