1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol

C11H18F6N2O2 — CID 2782952

IUPAC1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(CC(O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H18F6N2O2/c12-10(13,14)8(20)6-18-2-1-3-19(5-4-18)7-9(21)11(15,16)17/h8-9,20-21H,1-7H2
InChIKeyWIMBFQAYZDLXAW-UHFFFAOYSA-N
MW324.27 g/mol
LogP0.84
Rot. Bonds4

About 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol

1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol (PubChem CID 2782952) has the molecular formula C11H18F6N2O2 and a molecular weight of 324.27 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
PubChem CID2782952
Molecular FormulaC11H18F6N2O2
Molecular Weight324.27 g/mol
Exact Mass324.13
IUPAC Name1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol
SMILESOC(CN1CCCN(CC(O)C(F)(F)F)CC1)C(F)(F)F
InChIInChI=1S/C11H18F6N2O2/c12-10(13,14)8(20)6-18-2-1-3-19(5-4-18)7-9(21)11(15,16)17/h8-9,20-21H,1-7H2
InChIKeyWIMBFQAYZDLXAW-UHFFFAOYSA-N
XLogP0.84
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol with MolForge

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Related Compounds

3-(azocan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 63901840
1,1,1-trifluoro-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 2765894
1,1,1-trifluoro-3-[4-(2-methylpropyl)piperazin-1-yl]propan-2-ol
CID 63900205
(2R)-1,1,1-trifluoro-3-[4-(2-hydroxyethyl)piperazin-1-yl]propan-2-ol
CID 1479938
2-[4-(3,3,3-trifluoro-2-hydroxypropyl)piperazin-1-yl]acetonitrile
CID 63900880
3-(4,4-dimethylazepan-1-yl)-1,1,1-trifluoropropan-2-ol
CID 65282401
methyl 2-[4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]piperazin-1-yl]acetate
CID 99859022
1,1,1-trifluoro-3-(4-hydroxyiminopiperidin-1-yl)propan-2-ol
CID 63899653
1,1,1-trifluoro-3-(4-propylpiperidin-1-yl)propan-2-ol
CID 63902467
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 63900261
N-cyclobutyl-N-[(4S)-1-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azepan-4-yl]acetamide
CID 129330933
(2R)-1,1,1-trifluoro-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 28775333

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol (CID 2782952) is 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol is OC(CN1CCCN(CC(O)C(F)(F)F)CC1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
The InChIKey is WIMBFQAYZDLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F6N2O2/c12-10(13,14)8(20)6-18-2-1-3-19(5-4-18)7-9(21)11(15,16)17/h8-9,20-21H,1-7H2.
What are the key properties of 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol?
1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol has a molecular weight of 324.27 g/mol, XLogP of 0.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[4-(3,3,3-trifluoro-2-hydroxypropyl)-1,4-diazepan-1-yl]propan-2-ol is sourced from PubChem (CID 2782952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).