1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol

C16H20F3N3O2 — CID 110906421

IUPAC1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCOc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H20F3N3O2/c1-22-10-9-21-14(22)15(23,16(17,18)19)7-8-20-11-12-5-3-4-6-13(12)24-2/h3-6,9-10,20,23H,7-8,11H2,1-2H3
InChIKeyYQCZEFVVSLTLCO-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.36
Rot. Bonds7

About 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol

1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol (PubChem CID 110906421) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
PubChem CID110906421
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCOc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C16H20F3N3O2/c1-22-10-9-21-14(22)15(23,16(17,18)19)7-8-20-11-12-5-3-4-6-13(12)24-2/h3-6,9-10,20,23H,7-8,11H2,1-2H3
InChIKeyYQCZEFVVSLTLCO-UHFFFAOYSA-N
XLogP2.36
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(2-prop-2-ynoxyphenyl)methylamino]butan-2-ol
CID 119111962
(3S)-4,4,4-trifluoro-3-hydroxy-N-[(2-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)butanamide
CID 51930496
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 111466412
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-[(1-methylpyrazol-4-yl)methylamino]butan-2-ol
CID 110929309
2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111999908
3-[(2-phenylacetyl)amino]-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]propanamide
CID 49026626
2-[(3,4-dimethoxyphenyl)methyl]-1-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046706
4,4,4-trifluoro-3-hydroxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515908
1,1,1-trifluoro-2-(1-methylimidazol-2-yl)-4-(quinoxalin-2-ylamino)butan-2-ol
CID 47059492
tert-butyl N-[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamate
CID 97072003
(2S)-4-(1,3-benzoxazol-2-ylamino)-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 94032409
2-(2-chlorophenyl)sulfanyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]acetamide
CID 47789058

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol (CID 110906421) is 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol is COc1ccccc1CNCCC(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The InChIKey is YQCZEFVVSLTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-22-10-9-21-14(22)15(23,16(17,18)19)7-8-20-11-12-5-3-4-6-13(12)24-2/h3-6,9-10,20,23H,7-8,11H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol has a molecular weight of 343.35 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[(2-methoxyphenyl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol is sourced from PubChem (CID 110906421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).