3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol

C21H23F2N3O — CID 159562587

IUPAC3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
SMILESCC(F)(F)C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C21H23F2N3O/c1-21(22,23)20(24)12-19-18(11-15-6-3-2-4-7-15)25-14-26(19)13-16-8-5-9-17(27)10-16/h2-10,14,20,27H,11-13,24H2,1H3
InChIKeyKAGWHXQGFGKWEB-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.75
Rot. Bonds7

About 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol

3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol (PubChem CID 159562587) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
PubChem CID159562587
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol
SMILESCC(F)(F)C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(O)c1
InChIInChI=1S/C21H23F2N3O/c1-21(22,23)20(24)12-19-18(11-15-6-3-2-4-7-15)25-14-26(19)13-16-8-5-9-17(27)10-16/h2-10,14,20,27H,11-13,24H2,1H3
InChIKeyKAGWHXQGFGKWEB-UHFFFAOYSA-N
XLogP3.75
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-ethyl-4-phenylimidazol-1-yl)methyl]phenol
CID 158313902
3-[[5-(2-aminoprop-2-enyl)-4-benzylimidazol-1-yl]methyl]aniline
CID 157330258
3-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-5-methylidenepyrrol-2-one
CID 158216611
3-[(2-tert-butylimidazol-1-yl)methyl]phenol
CID 82560371
2-[3-(2H-benzotriazol-5-ylmethyl)-5-benzylimidazol-4-yl]acetamide
CID 134376759
3-[[5-(2-hydroxypropyl)-4-(2-methylpyrazol-3-yl)imidazol-1-yl]methyl]phenol
CID 134376608
3-[[5-(2-aminoprop-2-enyl)-4-[(5-methyl-1H-pyrazol-4-yl)methyl]imidazol-1-yl]methyl]phenol;4-[5-benzyl-3-[(3-hydroxyphenyl)methyl]imidazol-4-yl]butan-2-one;3-[[4-benzyl-5-(2-methylpropyl)imidazol-1-yl]methyl]phenol;2-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]acetamide;4-[3-[(3-hydroxyphenyl)methyl]-5-phenylimidazol-4-yl]butan-2-one;3-[[5-(2-hydroxypropyl)-4-(5-methyl-1H-pyrazol-4-yl)imidazol-1-yl]methyl]phenol
CID 160849119
3-[[5-(2-hydroxypropyl)-4-(1-methyl-3H-pyrazol-1-ium-5-yl)imidazol-1-yl]methyl]phenol
CID 153412254
3-benzyl-5-ethylimidazol-4-amine
CID 58192367
1-(3-chlorophenyl)-3,3-difluorobutan-2-amine
CID 84685245
3-[(4-aminoimidazo[4,5-c]pyridin-1-yl)methyl]phenol;hydrochloride
CID 139728153
5-amino-1-[(3-hydroxyphenyl)methyl]pyrimidin-4-one
CID 115114394

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol?
The IUPAC name of 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol (CID 159562587) is 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol?
The canonical SMILES for 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol is CC(F)(F)C(N)Cc1c(Cc2ccccc2)ncn1Cc1cccc(O)c1.
What is the InChIKey of 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol?
The InChIKey is KAGWHXQGFGKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O/c1-21(22,23)20(24)12-19-18(11-15-6-3-2-4-7-15)25-14-26(19)13-16-8-5-9-17(27)10-16/h2-10,14,20,27H,11-13,24H2,1H3.
What are the key properties of 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol?
3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol has a molecular weight of 371.43 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-amino-3,3-difluorobutyl)-4-benzylimidazol-1-yl]methyl]phenol is sourced from PubChem (CID 159562587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).