(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate

C10H11ClF6NO3- — CID 7038436

IUPAC(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate
SMILESCCCC[C@H](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)/p-1/t5-/m0/s1
InChIKeyHHXODEOITZHNPD-YFKPBYRVSA-M
MW342.64 g/mol
LogP1.51
Rot. Bonds8

About (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate

(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate (PubChem CID 7038436) has the molecular formula C10H11ClF6NO3- and a molecular weight of 342.64 g/mol. Its IUPAC name is (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate.

Molecular Properties

Compound Name(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate
PubChem CID7038436
Molecular FormulaC10H11ClF6NO3-
Molecular Weight342.64 g/mol
Exact Mass342.03
IUPAC Name(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate
SMILESCCCC[C@H](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)/p-1/t5-/m0/s1
InChIKeyHHXODEOITZHNPD-YFKPBYRVSA-M
XLogP1.51
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.64
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoic acid
CID 3548401
sodium 2-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptanoylamino)hexanoate
CID 146077694
(2R)-2-acetamidohexanoate
CID 6995105
sodium 2,6-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoylamino)hexanoate
CID 146051291
(4S)-5-butoxy-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-5-oxopentanoate
CID 71408430
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-di(heptan-2-yl)heptanediamide
CID 3633560
(2R)-2-methylhexanoate
CID 6999857
11-chloro-N-decyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoroundecanamide
CID 4106217
9-chloro-N-dodecyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanamide
CID 3616620
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-undecylnonanamide
CID 3948802
sodium (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 141479931
9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluoro-N-hexylnonanamide
CID 3090456

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate?
The IUPAC name of (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate (CID 7038436) is (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate.
What is the SMILES notation for (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate?
The canonical SMILES for (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate is CCCC[C@H](NC(=O)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-].
What is the InChIKey of (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate?
The InChIKey is HHXODEOITZHNPD-YFKPBYRVSA-M. 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)/p-1/t5-/m0/s1.
What are the key properties of (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate?
(2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate has a molecular weight of 342.64 g/mol, XLogP of 1.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chloro-2,2,3,3,4,4-hexafluorobutanoyl)amino]hexanoate is sourced from PubChem (CID 7038436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).