4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid

C17H21F2NO4 — CID 120530791

IUPAC4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C17H21F2NO4/c18-17(19)9-7-12(8-10-17)16(23)20-13-3-5-14(6-4-13)24-11-1-2-15(21)22/h3-6,12H,1-2,7-11H2,(H,20,23)(H,21,22)
InChIKeyKUCFFEWWCUYRAI-UHFFFAOYSA-N
MW341.35 g/mol
LogP3.69
Rot. Bonds7

About 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid

4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid (PubChem CID 120530791) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
PubChem CID120530791
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C17H21F2NO4/c18-17(19)9-7-12(8-10-17)16(23)20-13-3-5-14(6-4-13)24-11-1-2-15(21)22/h3-6,12H,1-2,7-11H2,(H,20,23)(H,21,22)
InChIKeyKUCFFEWWCUYRAI-UHFFFAOYSA-N
XLogP3.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid 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

3-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenyl]propanoic acid
CID 99819377
N-[4-(2-phenylethoxy)phenyl]cyclopropanecarboxamide
CID 15943236
4-[4-[(2,2-dicyclopropylacetyl)amino]phenoxy]butanoic acid
CID 120530788
N-[4-(2-aminoethoxy)phenyl]cyclobutanecarboxamide
CID 43369279
2-[4-(oxane-4-carbonylamino)phenoxy]acetic acid
CID 62033736
N-[4-(3-amino-3-oxopropoxy)phenyl]piperidine-4-carboxamide;hydrochloride
CID 119294944
4-[4-[[(2S)-2-phenylpropanoyl]amino]phenoxy]butanoic acid
CID 120688439
4-(cyclopropanecarbonylamino)-N-[4-(4-fluorophenoxy)butyl]benzamide
CID 42572169
5-oxo-5-[4-(2-phenoxyethoxy)anilino]pentanoic acid
CID 4958221
N-[4-(4-ethoxyphenoxy)phenyl]cyclopropanecarboxamide
CID 2446885
5-(4-butoxyanilino)-5-oxopentanoic acid
CID 4939768
methyl 4-[4-[(3-aminocyclohexanecarbonyl)amino]phenoxy]butanoate
CID 119784190

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid (CID 120530791) is 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(NC(=O)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid?
The InChIKey is KUCFFEWWCUYRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F2NO4/c18-17(19)9-7-12(8-10-17)16(23)20-13-3-5-14(6-4-13)24-11-1-2-15(21)22/h3-6,12H,1-2,7-11H2,(H,20,23)(H,21,22).
What are the key properties of 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid?
4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid has a molecular weight of 341.35 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid is sourced from PubChem (CID 120530791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).