[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

C22H26FNO2 — CID 174226523

IUPAC[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCCCc1ccc(-c2cc3c(cc2F)[C@@H](NC(=O)O)C(C)(C)CC3)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-14-6-8-15(9-7-14)17-12-16-10-11-22(2,3)20(24-21(25)26)18(16)13-19(17)23/h6-9,12-13,20,24H,4-5,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyYYHIACOMLFFHQG-HXUWFJFHSA-N
MW355.45 g/mol
LogP5.73
Rot. Bonds4

About [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid

[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (PubChem CID 174226523) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
PubChem CID174226523
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
SMILESCCCc1ccc(-c2cc3c(cc2F)[C@@H](NC(=O)O)C(C)(C)CC3)cc1
InChIInChI=1S/C22H26FNO2/c1-4-5-14-6-8-15(9-7-14)17-12-16-10-11-22(2,3)20(24-21(25)26)18(16)13-19(17)23/h6-9,12-13,20,24H,4-5,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1
InChIKeyYYHIACOMLFFHQG-HXUWFJFHSA-N
XLogP5.73
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
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

[(1R)-5-(4-butylphenyl)-6-fluoro-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172435
[(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
[(1R)-6-fluoro-2,2-dimethyl-5-(4-propan-2-yloxyphenyl)-1,3-dihydroinden-1-yl]carbamic acid
CID 174172468
[(1R)-6-(4-ethylphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl] carbamate
CID 175497959
[(1R)-6-fluoro-5-(3-fluoro-4-propan-2-yloxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172324
[(1R)-6-fluoro-5-(3-methoxyphenyl)-2,2-dimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172406
[(1R)-5-(4-butoxyphenyl)-2,2,6-trimethyl-1,3-dihydroinden-1-yl]carbamic acid
CID 174172510
[(1R)-6-(4-methoxy-3,5-dimethylphenyl)-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid
CID 174172413
[(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
1,3,4-trifluoro-2-methyl-5-(4-propylphenyl)benzene
CID 54541075
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-[(1R)-6-(3-chloro-4-propan-2-yloxyphenyl)-7-fluoro-2,2-dimethyl-3,4-dihydro-1H-naphthalen-1-yl]carbamate
CID 175822226

Frequently Asked Questions

What is the IUPAC name of [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The IUPAC name of [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid (CID 174226523) is [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid.
What is the SMILES notation for [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The canonical SMILES for [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is CCCc1ccc(-c2cc3c(cc2F)[C@@H](NC(=O)O)C(C)(C)CC3)cc1.
What is the InChIKey of [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
The InChIKey is YYHIACOMLFFHQG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-4-5-14-6-8-15(9-7-14)17-12-16-10-11-22(2,3)20(24-21(25)26)18(16)13-19(17)23/h6-9,12-13,20,24H,4-5,10-11H2,1-3H3,(H,25,26)/t20-/m1/s1.
What are the key properties of [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid?
[(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid has a molecular weight of 355.45 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-7-fluoro-2,2-dimethyl-6-(4-propylphenyl)-3,4-dihydro-1H-naphthalen-1-yl]carbamic acid is sourced from PubChem (CID 174226523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).