2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid

C17H21F2NO4 — CID 129468768

IUPAC2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
SMILESC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H21F2NO4/c1-11(12-2-4-14(5-3-12)24-10-15(21)22)20-16(23)13-6-8-17(18,19)9-7-13/h2-5,11,13H,6-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyJFPHIOHAVGPTKT-NSHDSACASA-N
MW341.35 g/mol
LogP3.15
Rot. Bonds6

About 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid

2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid (PubChem CID 129468768) has the molecular formula C17H21F2NO4 and a molecular weight of 341.35 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
PubChem CID129468768
Molecular FormulaC17H21F2NO4
Molecular Weight341.35 g/mol
Exact Mass341.14
IUPAC Name2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid
SMILESC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H21F2NO4/c1-11(12-2-4-14(5-3-12)24-10-15(21)22)20-16(23)13-6-8-17(18,19)9-7-13/h2-5,11,13H,6-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1
InChIKeyJFPHIOHAVGPTKT-NSHDSACASA-N
XLogP3.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[4-[1-[[(4Z)-cyclooct-4-ene-1-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 138029154
2-[4-[1-(spiro[2.2]pentane-2-carbonylamino)ethyl]phenoxy]acetic acid
CID 122109303
N-[1-(4-ethoxyphenyl)ethyl]cyclobutanecarboxamide
CID 2918368
2-[4-[(1R)-1-[[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]amino]ethyl]phenoxy]acetic acid
CID 129469380
2-[4-[[(4,4-difluorocyclohexanecarbonyl)-methylamino]methyl]phenoxy]acetic acid
CID 120538094
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-[1-[4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]ethyl]pyrrolidine-3-carboxamide
CID 119720950
N-[(1S)-1-(4-ethynylphenyl)ethyl]cyclopropanecarboxamide
CID 87085186
N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
4-[4-[(4,4-difluorocyclohexanecarbonyl)amino]phenoxy]butanoic acid
CID 120530791
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid (CID 129468768) is 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid is C[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid?
The InChIKey is JFPHIOHAVGPTKT-NSHDSACASA-N. The full InChI is InChI=1S/C17H21F2NO4/c1-11(12-2-4-14(5-3-12)24-10-15(21)22)20-16(23)13-6-8-17(18,19)9-7-13/h2-5,11,13H,6-10H2,1H3,(H,20,23)(H,21,22)/t11-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid?
2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid has a molecular weight of 341.35 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[(4,4-difluorocyclohexanecarbonyl)amino]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 129468768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).