1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one

C17H26FNO4 — CID 135175623

IUPAC1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(NC)c(F)c1
InChIInChI=1S/C17H26FNO4/c1-3-14(20)13-22-10-4-8-21-9-5-11-23-15-6-7-17(19-2)16(18)12-15/h6-7,12,19H,3-5,8-11,13H2,1-2H3
InChIKeyGSVAZIBWSXNZKV-UHFFFAOYSA-N
MW327.40 g/mol
LogP3.04
Rot. Bonds13

About 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one

1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one (PubChem CID 135175623) has the molecular formula C17H26FNO4 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one.

Molecular Properties

Compound Name1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
PubChem CID135175623
Molecular FormulaC17H26FNO4
Molecular Weight327.40 g/mol
Exact Mass327.18
IUPAC Name1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one
SMILESCCC(=O)COCCCOCCCOc1ccc(NC)c(F)c1
InChIInChI=1S/C17H26FNO4/c1-3-14(20)13-22-10-4-8-21-9-5-11-23-15-6-7-17(19-2)16(18)12-15/h6-7,12,19H,3-5,8-11,13H2,1-2H3
InChIKeyGSVAZIBWSXNZKV-UHFFFAOYSA-N
XLogP3.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-methyl 2-[3-[3-[3-fluoro-4-(propan-2-ylamino)phenoxy]propoxy]propoxy]ethanethioate
CID 146587612
4-ethoxy-2-fluoro-N-methylaniline
CID 68515674
1-[3-[3-[4-(propan-2-ylamino)phenoxy]propoxy]propoxy]butan-2-one
CID 146331945
1-[2-[2-[4-(4-aminophenoxy)butoxy]ethoxy]ethoxy]butan-2-one
CID 142407940
6-(3-fluoro-4-methylphenoxy)hexan-3-one
CID 107169821
1-[4-[3-(propan-2-ylamino)phenoxy]butoxy]butan-2-one
CID 135217078
1-[3-[3-[4-[1-(1-sulfanylethylamino)cyclopropyl]phenoxy]propoxy]propoxy]butan-2-one
CID 138656847
2-fluoro-5-(2-methoxyethoxy)-N-methylaniline
CID 67812902
2-fluoro-4-methoxy-N-methylaniline;hydrochloride
CID 175025115
1-(4-butoxy-2-fluorophenyl)ethanone
CID 2773433
2-[3-[5-[3-(aminomethyl)-4-fluorophenoxy]pentoxy]propoxy]acetic acid;hydrochloride
CID 168969888
4-butoxy-2-fluorobenzoate
CID 7015592

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one?
The IUPAC name of 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one (CID 135175623) is 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one.
What is the SMILES notation for 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one?
The canonical SMILES for 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one is CCC(=O)COCCCOCCCOc1ccc(NC)c(F)c1.
What is the InChIKey of 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one?
The InChIKey is GSVAZIBWSXNZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO4/c1-3-14(20)13-22-10-4-8-21-9-5-11-23-15-6-7-17(19-2)16(18)12-15/h6-7,12,19H,3-5,8-11,13H2,1-2H3.
What are the key properties of 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one?
1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one has a molecular weight of 327.40 g/mol, XLogP of 3.04, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-fluoro-4-(methylamino)phenoxy]propoxy]propoxy]butan-2-one is sourced from PubChem (CID 135175623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).