1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene

C23H34BrFO — CID 59933470

IUPAC1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene
SMILESCOc1c(C)c(Br)c(C)c(F)c1CC1CCC(CC2CCCCC2)CC1
InChIInChI=1S/C23H34BrFO/c1-15-21(24)16(2)23(26-3)20(22(15)25)14-19-11-9-18(10-12-19)13-17-7-5-4-6-8-17/h17-19H,4-14H2,1-3H3
InChIKeyAABOFBGKURMGJR-UHFFFAOYSA-N
MW425.43 g/mol
LogP7.53
Rot. Bonds5

About 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene

1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene (PubChem CID 59933470) has the molecular formula C23H34BrFO and a molecular weight of 425.43 g/mol. Its IUPAC name is 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene.

Molecular Properties

Compound Name1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene
PubChem CID59933470
Molecular FormulaC23H34BrFO
Molecular Weight425.43 g/mol
Exact Mass424.18
IUPAC Name1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene
SMILESCOc1c(C)c(Br)c(C)c(F)c1CC1CCC(CC2CCCCC2)CC1
InChIInChI=1S/C23H34BrFO/c1-15-21(24)16(2)23(26-3)20(22(15)25)14-19-11-9-18(10-12-19)13-17-7-5-4-6-8-17/h17-19H,4-14H2,1-3H3
InChIKeyAABOFBGKURMGJR-UHFFFAOYSA-N
XLogP7.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene?
The IUPAC name of 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene (CID 59933470) is 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene.
What is the SMILES notation for 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene?
The canonical SMILES for 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene is COc1c(C)c(Br)c(C)c(F)c1CC1CCC(CC2CCCCC2)CC1.
What is the InChIKey of 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene?
The InChIKey is AABOFBGKURMGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34BrFO/c1-15-21(24)16(2)23(26-3)20(22(15)25)14-19-11-9-18(10-12-19)13-17-7-5-4-6-8-17/h17-19H,4-14H2,1-3H3.
What are the key properties of 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene?
1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene has a molecular weight of 425.43 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[4-(cyclohexylmethyl)cyclohexyl]methyl]-3-fluoro-5-methoxy-2,6-dimethylbenzene is sourced from PubChem (CID 59933470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).