4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine

C26H36FNO — CID 129081818

IUPAC4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine
SMILESCc1c(CC(C)(C)c2ccc(N3CCOCC3)cc2F)ccc(C(C)(C)C)c1C
InChIInChI=1S/C26H36FNO/c1-18-19(2)22(25(3,4)5)10-8-20(18)17-26(6,7)23-11-9-21(16-24(23)27)28-12-14-29-15-13-28/h8-11,16H,12-15,17H2,1-7H3
InChIKeyRPZZJDAWNDKVJQ-UHFFFAOYSA-N
MW397.58 g/mol
LogP6.10
Rot. Bonds4

About 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine

4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine (PubChem CID 129081818) has the molecular formula C26H36FNO and a molecular weight of 397.58 g/mol. Its IUPAC name is 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine
PubChem CID129081818
Molecular FormulaC26H36FNO
Molecular Weight397.58 g/mol
Exact Mass397.28
IUPAC Name4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine
SMILESCc1c(CC(C)(C)c2ccc(N3CCOCC3)cc2F)ccc(C(C)(C)C)c1C
InChIInChI=1S/C26H36FNO/c1-18-19(2)22(25(3,4)5)10-8-20(18)17-26(6,7)23-11-9-21(16-24(23)27)28-12-14-29-15-13-28/h8-11,16H,12-15,17H2,1-7H3
InChIKeyRPZZJDAWNDKVJQ-UHFFFAOYSA-N
XLogP6.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.58
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine (CID 129081818) is 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine is Cc1c(CC(C)(C)c2ccc(N3CCOCC3)cc2F)ccc(C(C)(C)C)c1C.
What is the InChIKey of 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine?
The InChIKey is RPZZJDAWNDKVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FNO/c1-18-19(2)22(25(3,4)5)10-8-20(18)17-26(6,7)23-11-9-21(16-24(23)27)28-12-14-29-15-13-28/h8-11,16H,12-15,17H2,1-7H3.
What are the key properties of 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine?
4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine has a molecular weight of 397.58 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(4-tert-butyl-2,3-dimethylphenyl)-2-methylpropan-2-yl]-3-fluorophenyl]morpholine is sourced from PubChem (CID 129081818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).