1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine

C23H34F2N2O — CID 138554200

IUPAC1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine
SMILESCC(N)CC1(CF)CC(CC(C)F)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1
InChIInChI=1S/C23H34F2N2O/c1-15(2)21(5)8-6-18-19(7-9-21)28-20(27-18)23(10-16(3)25)12-22(13-23,14-24)11-17(4)26/h6-9,15-17H,10-14,26H2,1-5H3
InChIKeyRWCXOFJWEKCJNQ-UHFFFAOYSA-N
MW392.53 g/mol
LogP5.85
Rot. Bonds7

About 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine

1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine (PubChem CID 138554200) has the molecular formula C23H34F2N2O and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine.

Molecular Properties

Compound Name1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine
PubChem CID138554200
Molecular FormulaC23H34F2N2O
Molecular Weight392.53 g/mol
Exact Mass392.26
IUPAC Name1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine
SMILESCC(N)CC1(CF)CC(CC(C)F)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1
InChIInChI=1S/C23H34F2N2O/c1-15(2)21(5)8-6-18-19(7-9-21)28-20(27-18)23(10-16(3)25)12-22(13-23,14-24)11-17(4)26/h6-9,15-17H,10-14,26H2,1-5H3
InChIKeyRWCXOFJWEKCJNQ-UHFFFAOYSA-N
XLogP5.85
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine?
The IUPAC name of 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine (CID 138554200) is 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine.
What is the SMILES notation for 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine?
The canonical SMILES for 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine is CC(N)CC1(CF)CC(CC(C)F)(c2nc3c(o2)C=CC(C)(C(C)C)C=C3)C1.
What is the InChIKey of 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine?
The InChIKey is RWCXOFJWEKCJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34F2N2O/c1-15(2)21(5)8-6-18-19(7-9-21)28-20(27-18)23(10-16(3)25)12-22(13-23,14-24)11-17(4)26/h6-9,15-17H,10-14,26H2,1-5H3.
What are the key properties of 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine?
1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine has a molecular weight of 392.53 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(fluoromethyl)-3-(2-fluoropropyl)-3-(6-methyl-6-propan-2-ylcyclohepta[d][1,3]oxazol-2-yl)cyclobutyl]propan-2-amine is sourced from PubChem (CID 138554200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).