1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine

C24H36F2N2O — CID 166688237

IUPAC1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine
SMILESCC(N)CC1(CF)CC(C)(F)CC(C)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1
InChIInChI=1S/C24H36F2N2O/c1-16(2)21(4)9-7-18-19(8-10-21)29-20(28-18)22(5)12-23(6,26)14-24(13-22,15-25)11-17(3)27/h7-10,16-17H,11-15,27H2,1-6H3
InChIKeyLNKLEVMFUWXIMS-UHFFFAOYSA-N
MW406.56 g/mol
LogP6.24
Rot. Bonds5

About 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine

1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine (PubChem CID 166688237) has the molecular formula C24H36F2N2O and a molecular weight of 406.56 g/mol. Its IUPAC name is 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine
PubChem CID166688237
Molecular FormulaC24H36F2N2O
Molecular Weight406.56 g/mol
Exact Mass406.28
IUPAC Name1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine
SMILESCC(N)CC1(CF)CC(C)(F)CC(C)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1
InChIInChI=1S/C24H36F2N2O/c1-16(2)21(4)9-7-18-19(8-10-21)29-20(28-18)22(5)12-23(6,26)14-24(13-22,15-25)11-17(3)27/h7-10,16-17H,11-15,27H2,1-6H3
InChIKeyLNKLEVMFUWXIMS-UHFFFAOYSA-N
XLogP6.24
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.56
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine?
The IUPAC name of 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine (CID 166688237) is 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine.
What is the SMILES notation for 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine?
The canonical SMILES for 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine is CC(N)CC1(CF)CC(C)(F)CC(C)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1.
What is the InChIKey of 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine?
The InChIKey is LNKLEVMFUWXIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36F2N2O/c1-16(2)21(4)9-7-18-19(8-10-21)29-20(28-18)22(5)12-23(6,26)14-24(13-22,15-25)11-17(3)27/h7-10,16-17H,11-15,27H2,1-6H3.
What are the key properties of 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine?
1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine has a molecular weight of 406.56 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-1-(fluoromethyl)-3,5-dimethyl-5-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclohexyl]propan-2-amine is sourced from PubChem (CID 166688237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).