[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

C22H26FNO2 — CID 175296611

IUPAC[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCC(C)(C)c1cccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)c1
InChIInChI=1S/C22H26FNO2/c1-21(2,3)15-8-6-7-13(9-15)16-10-14-12-22(4,5)19(26-20(24)25)17(14)11-18(16)23/h6-11,19H,12H2,1-5H3,(H2,24,25)
InChIKeyQXKQMPYAYQKYAW-UHFFFAOYSA-N
MW355.45 g/mol
LogP5.51
Rot. Bonds2

About [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate

[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (PubChem CID 175296611) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.

Molecular Properties

Compound Name[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
PubChem CID175296611
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
SMILESCC(C)(C)c1cccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)c1
InChIInChI=1S/C22H26FNO2/c1-21(2,3)15-8-6-7-13(9-15)16-10-14-12-22(4,5)19(26-20(24)25)17(14)11-18(16)23/h6-11,19H,12H2,1-5H3,(H2,24,25)
InChIKeyQXKQMPYAYQKYAW-UHFFFAOYSA-N
XLogP5.51
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The IUPAC name of [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate (CID 175296611) is [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate.
What is the SMILES notation for [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The canonical SMILES for [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is CC(C)(C)c1cccc(-c2cc3c(cc2F)C(OC(N)=O)C(C)(C)C3)c1.
What is the InChIKey of [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
The InChIKey is QXKQMPYAYQKYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-21(2,3)15-8-6-7-13(9-15)16-10-14-12-22(4,5)19(26-20(24)25)17(14)11-18(16)23/h6-11,19H,12H2,1-5H3,(H2,24,25).
What are the key properties of [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate?
[5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate has a molecular weight of 355.45 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-tert-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate is sourced from PubChem (CID 175296611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).