3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide

C12H17FN2O3 — CID 62020933

IUPAC3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H17FN2O3/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18)
InChIKeyYCLCBTQVHZOWDU-UHFFFAOYSA-N
MW256.28 g/mol
LogP-0.29
Rot. Bonds7

About 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide

3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide (PubChem CID 62020933) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
PubChem CID62020933
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
SMILESNC(=O)c1ccc(F)c(CN(CCO)CCO)c1
InChIInChI=1S/C12H17FN2O3/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18)
InChIKeyYCLCBTQVHZOWDU-UHFFFAOYSA-N
XLogP-0.29
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzenecarbothioamide
CID 61235792
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
4-fluoro-3-(hydroxymethyl)benzamide
CID 43558815
4-fluoro-3-[[2-hydroxyethyl(propyl)amino]methyl]benzohydrazide
CID 107458527
4-fluoro-3-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
CID 107480934
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
4-fluoro-3-[(3-hydroxypropylamino)methyl]benzamide
CID 43499997
3-fluoro-4-(2-hydroxyethyl)benzamide
CID 175907153
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
CID 60968329
2-[(5-bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]acetic acid
CID 119135294
4-fluoro-3-[(propan-2-ylamino)methyl]benzamide
CID 24694362
4-fluoro-3-[[methyl(2-piperazin-1-ylethyl)amino]methyl]benzamide
CID 63265639

Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide?
The IUPAC name of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide (CID 62020933) is 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide.
What is the SMILES notation for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide?
The canonical SMILES for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide is NC(=O)c1ccc(F)c(CN(CCO)CCO)c1.
What is the InChIKey of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide?
The InChIKey is YCLCBTQVHZOWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c13-11-2-1-9(12(14)18)7-10(11)8-15(3-5-16)4-6-17/h1-2,7,16-17H,3-6,8H2,(H2,14,18).
What are the key properties of 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide?
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide has a molecular weight of 256.28 g/mol, XLogP of -0.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide is sourced from PubChem (CID 62020933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).