[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

C22H26FNO2 — CID 174172435

IUPAC[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCCc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-6-14-7-9-15(10-8-14)17-11-16-13-22(2,3)20(24-21(25)26)18(16)12-19(17)23/h7-12,20,24H,4-6,13H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyPHYYHYKMHPTOPQ-FQEVSTJZSA-N
MW355.45 g/mol
LogP5.73
Rot. Bonds5

About [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid

[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (PubChem CID 174172435) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
PubChem CID174172435
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
SMILESCCCCc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-6-14-7-9-15(10-8-14)17-11-16-13-22(2,3)20(24-21(25)26)18(16)12-19(17)23/h7-12,20,24H,4-6,13H2,1-3H3,(H,25,26)/t20-/m0/s1
InChIKeyPHYYHYKMHPTOPQ-FQEVSTJZSA-N
XLogP5.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.45
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174226523
[(1R)-6-fluoro-5-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172402
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172510
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172324
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[6-fluoro-2,2-dimethyl-5-(4-propylphenyl)-1,3-dihydroinden-1-yl]carbamate
CID 156739736
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 156739651
[(1R)-5-(3-fluoro-4-propoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172416
1-(4-butylphenyl)-2,5-difluoro-4-(4-propylphenyl)benzene
CID 71422219
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[5-(4-ethoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 175766637
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-5-(3-butoxyphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamate
CID 166127357
[(1R)-5-(4-ethoxy-3-methylphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172447
[5-(4-butoxy-3,5-dimethylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl] carbamate
CID 175296671

Frequently Asked Questions

What is the IUPAC name of [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The IUPAC name of [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid (CID 174172435) is [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid.
What is the SMILES notation for [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The canonical SMILES for [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is CCCCc1ccc(-c2cc3c(cc2F)[C@H](NC(=O)O)C(C)(C)C3)cc1.
What is the InChIKey of [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
The InChIKey is PHYYHYKMHPTOPQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-4-5-6-14-7-9-15(10-8-14)17-11-16-13-22(2,3)20(24-21(25)26)18(16)12-19(17)23/h7-12,20,24H,4-6,13H2,1-3H3,(H,25,26)/t20-/m0/s1.
What are the key properties of [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid?
[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid has a molecular weight of 355.45 g/mol, XLogP of 5.73, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid is sourced from PubChem (CID 174172435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).