4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

C14H17F2N3O — CID 66130876

IUPAC4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCC(C)n1cncc1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2N3O/c1-10(2)19-9-17-7-12(19)8-18-11-3-5-13(6-4-11)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyIOERZMGVQDCXHO-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.68
Rot. Bonds6

About 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline

4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (PubChem CID 66130876) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
PubChem CID66130876
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
SMILESCC(C)n1cncc1CNc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H17F2N3O/c1-10(2)19-9-17-7-12(19)8-18-11-3-5-13(6-4-11)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyIOERZMGVQDCXHO-UHFFFAOYSA-N
XLogP3.68
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66129675
N-[(3-propan-2-ylimidazol-4-yl)methyl]-4-(triazol-2-yl)aniline
CID 66130925
N-[4-[(3-propan-2-ylimidazol-4-yl)methylamino]phenyl]propanamide
CID 66131504
methyl 2-chloro-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzoate
CID 66129294
2-methyl-5-[(3-propan-2-ylimidazol-4-yl)methylamino]benzenesulfonamide
CID 66129478
2-chloro-1-N,1-N-dimethyl-4-N-[(3-propan-2-ylimidazol-4-yl)methyl]benzene-1,4-diamine
CID 66163955
2,4,5-trifluoro-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66162980
N-[(3-propan-2-ylimidazol-4-yl)methyl]-2-propan-2-yloxypyridin-3-amine
CID 66162966
2,4-dimethyl-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline
CID 66130271
4-(difluoromethoxy)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644895
4-(difluoromethoxy)-N-[(5-methyl-1H-imidazol-4-yl)methyl]aniline
CID 62746905
(2R)-1-[4-(difluoromethoxy)anilino]propan-2-ol
CID 106931834

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline (CID 66130876) is 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is CC(C)n1cncc1CNc1ccc(OC(F)F)cc1.
What is the InChIKey of 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
The InChIKey is IOERZMGVQDCXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-10(2)19-9-17-7-12(19)8-18-11-3-5-13(6-4-11)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3.
What are the key properties of 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline?
4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline has a molecular weight of 281.31 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(3-propan-2-ylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 66130876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).