1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene

C29H22BrF6O2P — CID 139617441

IUPAC1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(-c2c(C(F)(F)F)cc(C(F)(F)F)cc2P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C29H22BrF6O2P/c1-17-14-23(30)25(18(2)27(17)38-3)26-22(29(34,35)36)15-19(28(31,32)33)16-24(26)39(37,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,1-3H3
InChIKeyWUVGSMVLLLTUNP-UHFFFAOYSA-N
MW627.36 g/mol
LogP8.42
Rot. Bonds5

About 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene

1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene (PubChem CID 139617441) has the molecular formula C29H22BrF6O2P and a molecular weight of 627.36 g/mol. Its IUPAC name is 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene
PubChem CID139617441
Molecular FormulaC29H22BrF6O2P
Molecular Weight627.36 g/mol
Exact Mass626.04
IUPAC Name1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene
SMILESCOc1c(C)cc(Br)c(-c2c(C(F)(F)F)cc(C(F)(F)F)cc2P(=O)(c2ccccc2)c2ccccc2)c1C
InChIInChI=1S/C29H22BrF6O2P/c1-17-14-23(30)25(18(2)27(17)38-3)26-22(29(34,35)36)15-19(28(31,32)33)16-24(26)39(37,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,1-3H3
InChIKeyWUVGSMVLLLTUNP-UHFFFAOYSA-N
XLogP8.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.36
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-bromo-3-methoxy-2,4-dimethylphenyl)-3,5-bis(trifluoromethyl)aniline
CID 139606348
2-[2-diphenylphosphanyl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-N,N,3,5-tetramethylaniline
CID 139606339
1-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-2-[6-bis(4-methoxy-3,5-dimethylphenyl)phosphoryl-3-methoxy-2,4-dimethylphenyl]-4-methoxy-3,5-dimethylbenzene
CID 87987793
1-diphenylphosphoryl-2-(trifluoromethyl)benzene
CID 5232149
4-bromo-1-(4-bromo-2-diphenylphosphorylnaphthalen-1-yl)-2-diphenylphosphorylnaphthalene
CID 10819193
4-(6-bromo-3-methoxy-2,4-dimethylphenyl)-2-methoxy-1,3-dimethyl-5-nitrobenzene
CID 86169618
1-(2-diphenylphosphorylnaphthalen-1-yl)-2-(4-methoxy-3,5-dimethylphenyl)naphthalene
CID 139840135
ethyl (E)-3-[2-[2-diphenylphosphoryl-4-(trifluoromethyl)phenyl]-3-methylphenyl]prop-2-enoate
CID 102110201
[4-chloro-2-(3-chloro-6-diphenylphosphoryl-2,4-dimethylphenyl)-3,5-dimethylphenyl] trifluoromethanesulfonate
CID 11050422
(2-diphenylphosphoryl-4,5-dimethylphenyl)phosphane
CID 175349711
2-methoxy-1,3-diphenyl-5-(trifluoromethyl)benzene
CID 146622594
1-methoxy-2-methyl-3,5-bis(trifluoromethyl)benzene
CID 74891112

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene?
The IUPAC name of 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene (CID 139617441) is 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene.
What is the SMILES notation for 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene?
The canonical SMILES for 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene is COc1c(C)cc(Br)c(-c2c(C(F)(F)F)cc(C(F)(F)F)cc2P(=O)(c2ccccc2)c2ccccc2)c1C.
What is the InChIKey of 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene?
The InChIKey is WUVGSMVLLLTUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrF6O2P/c1-17-14-23(30)25(18(2)27(17)38-3)26-22(29(34,35)36)15-19(28(31,32)33)16-24(26)39(37,20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-16H,1-3H3.
What are the key properties of 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene?
1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene has a molecular weight of 627.36 g/mol, XLogP of 8.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-diphenylphosphoryl-4,6-bis(trifluoromethyl)phenyl]-4-methoxy-3,5-dimethylbenzene is sourced from PubChem (CID 139617441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).