cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine

C17H22FN3O — CID 154567236

IUPACcis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine
SMILESCOc1ccc(F)c(-c2nccn2C[C@H]2CCC[C@@H](N)C2)c1
InChIInChI=1S/C17H22FN3O/c1-22-14-5-6-16(18)15(10-14)17-20-7-8-21(17)11-12-3-2-4-13(19)9-12/h5-8,10,12-13H,2-4,9,11,19H2,1H3/t12-,13+/m0/s1
InChIKeyXDRJDARZLJFZPJ-QWHCGFSZSA-N
MW303.38 g/mol
LogP3.22
Rot. Bonds4

About cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine

cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine (PubChem CID 154567236) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine
PubChem CID154567236
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Namecis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine
SMILESCOc1ccc(F)c(-c2nccn2C[C@H]2CCC[C@@H](N)C2)c1
InChIInChI=1S/C17H22FN3O/c1-22-14-5-6-16(18)15(10-14)17-20-7-8-21(17)11-12-3-2-4-13(19)9-12/h5-8,10,12-13H,2-4,9,11,19H2,1H3/t12-,13+/m0/s1
InChIKeyXDRJDARZLJFZPJ-QWHCGFSZSA-N
XLogP3.22
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine?
The IUPAC name of cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine (CID 154567236) is cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine.
What is the SMILES notation for cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine?
The canonical SMILES for cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine is COc1ccc(F)c(-c2nccn2C[C@H]2CCC[C@@H](N)C2)c1.
What is the InChIKey of cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine?
The InChIKey is XDRJDARZLJFZPJ-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22FN3O/c1-22-14-5-6-16(18)15(10-14)17-20-7-8-21(17)11-12-3-2-4-13(19)9-12/h5-8,10,12-13H,2-4,9,11,19H2,1H3/t12-,13+/m0/s1.
What are the key properties of cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine?
cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine has a molecular weight of 303.38 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[2-(2-fluoro-5-methoxyphenyl)imidazol-1-yl]methyl]cyclohexan-1-amine is sourced from PubChem (CID 154567236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).