1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol

C14H15ClF3N3O — CID 168636468

IUPAC1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
SMILESCc1cn(-c2cc(NCC(O)CCl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H15ClF3N3O/c1-9-7-21(8-20-9)12-3-10(14(16,17)18)2-11(4-12)19-6-13(22)5-15/h2-4,7-8,13,19,22H,5-6H2,1H3
InChIKeyYLMYNKWJAZRNNL-UHFFFAOYSA-N
MW333.74 g/mol
LogP3.21
Rot. Bonds5

About 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol

1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol (PubChem CID 168636468) has the molecular formula C14H15ClF3N3O and a molecular weight of 333.74 g/mol. Its IUPAC name is 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
PubChem CID168636468
Molecular FormulaC14H15ClF3N3O
Molecular Weight333.74 g/mol
Exact Mass333.09
IUPAC Name1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol
SMILESCc1cn(-c2cc(NCC(O)CCl)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C14H15ClF3N3O/c1-9-7-21(8-20-9)12-3-10(14(16,17)18)2-11(4-12)19-6-13(22)5-15/h2-4,7-8,13,19,22H,5-6H2,1H3
InChIKeyYLMYNKWJAZRNNL-UHFFFAOYSA-N
XLogP3.21
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.74
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 166898562
1-[3-ethyl-5-(trifluoromethyl)phenyl]-4-methylimidazole
CID 67891313
N-hydroxy-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
CID 122698167
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-2-[2-(trifluoromethyl)phenyl]acetamide
CID 177380087
3,4-dimethyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide;ethane
CID 162361882
N-(fluoromethyl)aniline;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline
CID 162235773
4-butyl-3-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 165142665
1-[3-hex-3-en-2-yl-5-(trifluoromethyl)phenyl]-4-methylimidazole
CID 91135104
4-(difluoromethyl)-3-formyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167436045
2-[2-methoxy-4-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 166400672
4-amino-5-chloro-2-methoxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 166633618
2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 167820655

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol (CID 168636468) is 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol is Cc1cn(-c2cc(NCC(O)CCl)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
The InChIKey is YLMYNKWJAZRNNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3N3O/c1-9-7-21(8-20-9)12-3-10(14(16,17)18)2-11(4-12)19-6-13(22)5-15/h2-4,7-8,13,19,22H,5-6H2,1H3.
What are the key properties of 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol?
1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol has a molecular weight of 333.74 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)anilino]propan-2-ol is sourced from PubChem (CID 168636468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).