4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid

C16H19F2NO4 — CID 119229245

IUPAC4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19F2NO4/c1-9(23-12-6-7-13(17)14(18)8-12)15(20)19-11-4-2-10(3-5-11)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyNIWFTZPDLCBRLF-UHFFFAOYSA-N
MW327.33 g/mol
LogP2.49
Rot. Bonds5

About 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid

4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid (PubChem CID 119229245) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
PubChem CID119229245
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid
SMILESCC(Oc1ccc(F)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C16H19F2NO4/c1-9(23-12-6-7-13(17)14(18)8-12)15(20)19-11-4-2-10(3-5-11)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22)
InChIKeyNIWFTZPDLCBRLF-UHFFFAOYSA-N
XLogP2.49
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(3-chloro-4-fluorophenoxy)-N-cyclopropylpropanamide
CID 7751160
(2S)-N-(cyclopropylmethyl)-2-(3,4-difluorophenoxy)propanamide
CID 95160340
cis-(1R,3S)-3-[[2-(3,4-difluorophenoxy)-2-phenylacetyl]amino]cyclopentane-1-carboxylic acid
CID 120678568
2-(3-bromo-4-fluorophenoxy)-N-cyclopentylpropanamide
CID 83233705
N-cyclopentyl-2-[3-fluoro-4-(1-hydroxyethyl)phenoxy]propanamide
CID 107719756
3-[2-(3-chlorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 66032691
N-[2-(aminomethyl)cyclopentyl]-2-(3,4-difluorophenoxy)propanamide;hydrochloride
CID 119601484
cis-(1R,3S)-3-[2-(2-fluorophenoxy)propanoylamino]cyclopentane-1-carboxylic acid
CID 106320893
2-(3,4-difluorophenoxy)-N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]propanamide
CID 11397235
(2R)-N-cyclopropyl-2-(4-methoxyphenoxy)propanamide
CID 7865701
2-[2-(3,4-difluorophenoxy)propanoylamino]propanoic acid
CID 119225124
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid (CID 119229245) is 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid is CC(Oc1ccc(F)c(F)c1)C(=O)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
The InChIKey is NIWFTZPDLCBRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-9(23-12-6-7-13(17)14(18)8-12)15(20)19-11-4-2-10(3-5-11)16(21)22/h6-11H,2-5H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid?
4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid has a molecular weight of 327.33 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenoxy)propanoylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 119229245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).