3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide

C11H21F3N4O — CID 107223319

IUPAC3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N4O/c12-11(13,14)9(10(15)16)8-18-3-1-2-17(4-5-18)6-7-19/h9,19H,1-8H2,(H3,15,16)
InChIKeyIGALNIBTIVTRMM-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.10
Rot. Bonds5

About 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide

3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide (PubChem CID 107223319) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
PubChem CID107223319
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
SMILES[H]/N=C(\N)C(CN1CCCN(CCO)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N4O/c12-11(13,14)9(10(15)16)8-18-3-1-2-17(4-5-18)6-7-19/h9,19H,1-8H2,(H3,15,16)
InChIKeyIGALNIBTIVTRMM-UHFFFAOYSA-N
XLogP0.10
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3,3,3-Trifluoro-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]propanimidamide
CID 103370591
2-[[Ethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370600
2-[[Bis(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 103370608
3,3,3-Trifluoro-2-[[2-hydroxyethyl(propyl)amino]methyl]propanimidamide
CID 103370626
3,3,3-trifluoro-N'-hydroxy-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide
CID 107223245
3-[2,2-Difluoroethyl(2-hydroxyethyl)amino]-2-methylpropanimidamide
CID 107480271
3-[2-Hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-methylpropanimidamide
CID 107480299
3,3,3-Trifluoro-2-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]propanimidamide
CID 107480312
2-[[Butyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 113808135
2-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-3,3,3-trifluoropropanimidamide
CID 113964401
4-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]butanimidamide
CID 107223300
3-[4-(2-Hydroxyethyl)-1,4-diazepan-1-yl]-2-methylpropanimidamide
CID 107223305

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The IUPAC name of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide (CID 107223319) is 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide.
What is the SMILES notation for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The canonical SMILES for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide is [H]/N=C(\N)C(CN1CCCN(CCO)CC1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
The InChIKey is IGALNIBTIVTRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c12-11(13,14)9(10(15)16)8-18-3-1-2-17(4-5-18)6-7-19/h9,19H,1-8H2,(H3,15,16).
What are the key properties of 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide?
3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide has a molecular weight of 282.31 g/mol, XLogP of 0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methyl]propanimidamide is sourced from PubChem (CID 107223319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).