3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid

C25H37F2NO4 — CID 68988484

IUPAC3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCCc1ccc(CCNC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C25H37F2NO4/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(27)21(18)26)14-16-28-20-13-15-25(17-20,23(29)30)24(31)32/h11-12,20,28H,2-10,13-17H2,1H3,(H,29,30)(H,31,32)
InChIKeyNXXNOAZWICKDFY-UHFFFAOYSA-N
MW453.57 g/mol
LogP5.49
Rot. Bonds15

About 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid

3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid (PubChem CID 68988484) has the molecular formula C25H37F2NO4 and a molecular weight of 453.57 g/mol. Its IUPAC name is 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
PubChem CID68988484
Molecular FormulaC25H37F2NO4
Molecular Weight453.57 g/mol
Exact Mass453.27
IUPAC Name3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid
SMILESCCCCCCCCCCc1ccc(CCNC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F
InChIInChI=1S/C25H37F2NO4/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(27)21(18)26)14-16-28-20-13-15-25(17-20,23(29)30)24(31)32/h11-12,20,28H,2-10,13-17H2,1H3,(H,29,30)(H,31,32)
InChIKeyNXXNOAZWICKDFY-UHFFFAOYSA-N
XLogP5.49
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-difluoro-4-nonylphenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
CID 68991887
3-[(4-decyl-2,3-difluorophenyl)methylamino]-1-(methylcarbamoyl)cyclopentane-1-carboxylic acid
CID 68988444
3-[2-(4-decyl-2,3-difluorophenyl)ethoxycarbonylamino]cyclopentane-1,1-dicarboxylic acid
CID 68992596
3-[2-[3-fluoro-4-(4-heptylphenyl)phenyl]ethylamino]cyclopentane-1,1-dicarboxylic acid
CID 68991774
4-[(2,3-difluoro-4-nonylphenyl)methyl-methylamino]-1-ethoxycarbonylcyclohexane-1-carboxylic acid
CID 68988402
2,3-difluoro-4-pentylbenzoic acid
CID 19103630
3-[(3-chloro-4-nonoxyphenyl)methylamino]cyclopentane-1,1-dicarboxylic acid
CID 11583006
2,3-difluoro-4-hexylphenol
CID 19910978
2,3-difluoro-4-heptylphenol;4-pentylcyclohexane-1-carboxylic acid
CID 67848202
2-(2-fluoro-3-pentylphenyl)acetic acid
CID 78325101
1-butyl-4-ethyl-2,3-difluorobenzene
CID 139904703
2,3-difluoro-1-hexyl-4-iodobenzene
CID 19911038

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid?
The IUPAC name of 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid (CID 68988484) is 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid.
What is the SMILES notation for 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid?
The canonical SMILES for 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid is CCCCCCCCCCc1ccc(CCNC2CCC(C(=O)O)(C(=O)O)C2)c(F)c1F.
What is the InChIKey of 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid?
The InChIKey is NXXNOAZWICKDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37F2NO4/c1-2-3-4-5-6-7-8-9-10-18-11-12-19(22(27)21(18)26)14-16-28-20-13-15-25(17-20,23(29)30)24(31)32/h11-12,20,28H,2-10,13-17H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid?
3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid has a molecular weight of 453.57 g/mol, XLogP of 5.49, 15 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-decyl-2,3-difluorophenyl)ethylamino]cyclopentane-1,1-dicarboxylic acid is sourced from PubChem (CID 68988484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).