1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol

C14H18F3N3O3 — CID 111466412

IUPAC1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1C(O)(CCNCc1ccc(CO)o1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-20-7-6-19-12(20)13(22,14(15,16)17)4-5-18-8-10-2-3-11(9-21)23-10/h2-3,6-7,18,21-22H,4-5,8-9H2,1H3
InChIKeyHXRLBCCLCOTDPI-UHFFFAOYSA-N
MW333.31 g/mol
LogP1.44
Rot. Bonds7

About 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol

1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol (PubChem CID 111466412) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
PubChem CID111466412
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
SMILESCn1ccnc1C(O)(CCNCc1ccc(CO)o1)C(F)(F)F
InChIInChI=1S/C14H18F3N3O3/c1-20-7-6-19-12(20)13(22,14(15,16)17)4-5-18-8-10-2-3-11(9-21)23-10/h2-3,6-7,18,21-22H,4-5,8-9H2,1H3
InChIKeyHXRLBCCLCOTDPI-UHFFFAOYSA-N
XLogP1.44
TPSA83.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5-methyl-2-furyl)(1-methyl-1H-imidazol-2-yl)methanol
CID 652009
5-[(1H-Imidazol-1-yl)methyl]furan-2-carboxylic acid
CID 3154177
Furan-2-yl-(1-methylimidazol-2-yl)methanol
CID 2998279
4-[(5-Chlorofuran-2-yl)methylamino]-1,1,1-trifluoro-2-(1-methylimidazol-2-yl)butan-2-ol
CID 72024220
{5-[1-(2-cyclohex-1-en-1-ylethyl)-1H-imidazol-2-yl]-2-furyl}methanol
CID 56758575
N-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-propan-2-ylimidazol-1-yl)propanamide
CID 71860032
1,1,1-Trifluoro-4-(furan-2-ylmethylamino)-2-(1-methylimidazol-2-yl)butan-2-ol
CID 71879712
1,1,1-Trifluoro-4-[(5-methylfuran-2-yl)methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol
CID 72024219
N-(2-{2-[5-(hydroxymethyl)-2-furyl]-1H-imidazol-1-yl}ethyl)-N-methylmethanesulfonamide
CID 70712732
[5-(1-{[4-(methylsulfonyl)morpholin-2-yl]methyl}-1H-imidazol-2-yl)-2-furyl]methanol
CID 70724256
[5-({cyclopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-2-furyl]methanol
CID 50955573
1-[2-[1-(Difluoromethyl)imidazol-2-yl]ethyl]-2-(furan-2-ylmethyl)-3-prop-2-enylguanidine
CID 53599947

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol (CID 111466412) is 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol is Cn1ccnc1C(O)(CCNCc1ccc(CO)o1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
The InChIKey is HXRLBCCLCOTDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c1-20-7-6-19-12(20)13(22,14(15,16)17)4-5-18-8-10-2-3-11(9-21)23-10/h2-3,6-7,18,21-22H,4-5,8-9H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol?
1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol has a molecular weight of 333.31 g/mol, XLogP of 1.44, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-(1-methylimidazol-2-yl)butan-2-ol is sourced from PubChem (CID 111466412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).