2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid

C10H12ClF6NO3 — CID 3548401

IUPAC2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O
InChIInChI=1S/C10H12ClF6NO3/c1-2-3-4-5(6(19)20)18-7(21)8(12,13)9(14,15)10(11,16)17/h5H,2-4H2,1H3,(H,18,21)(H,19,20)
InChIKeyHHXODEOITZHNPD-UHFFFAOYSA-N
MW343.65 g/mol
LogP2.85
Rot. Bonds8

About 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid

2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid (PubChem CID 3548401) has the molecular formula C10H12ClF6NO3 and a molecular weight of 343.65 g/mol. Its IUPAC name is 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
PubChem CID3548401
Molecular FormulaC10H12ClF6NO3
Molecular Weight343.65 g/mol
Exact Mass343.04
IUPAC Name2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
SMILESCCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O
InChIInChI=1S/C10H12ClF6NO3/c1-2-3-4-5(6(19)20)18-7(21)8(12,13)9(14,15)10(11,16)17/h5H,2-4H2,1H3,(H,18,21)(H,19,20)
InChIKeyHHXODEOITZHNPD-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate
CID 7038436
(2S)-2-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]hexanoic acid
CID 107144480
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694
(2S)-2-[(3,3,3-trifluoro-2-methylpropanoyl)amino]hexanoic acid
CID 120614475
(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]hexanoic acid
CID 107146867
4-ethylsulfonyl-2-[(2,2,2-trichloroacetyl)amino]butanoic acid
CID 108731643
(2S)-2-[(2-methyl-2-piperazin-1-ylpropanoyl)amino]hexanoic acid
CID 107146916
(2S)-2-(2,2-difluorodecanoylamino)-4-hydroxybutanoic acid
CID 54143537
2-[[3-oxo-3-(2,2,2-trifluoroethylamino)propanoyl]amino]hexanoic acid
CID 120537909
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid?
The IUPAC name of 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid (CID 3548401) is 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid.
What is the SMILES notation for 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid?
The canonical SMILES for 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid is CCCCC(NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)O.
What is the InChIKey of 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid?
The InChIKey is HHXODEOITZHNPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClF6NO3/c1-2-3-4-5(6(19)20)18-7(21)8(12,13)9(14,15)10(11,16)17/h5H,2-4H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid?
2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid has a molecular weight of 343.65 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid is sourced from PubChem (CID 3548401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).