methyl 2,6-diamino-2-(difluoromethyl)hexanoate

C8H16F2N2O2 — CID 13315051

IUPACmethyl 2,6-diamino-2-(difluoromethyl)hexanoate
SMILESCOC(=O)C(N)(CCCCN)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-14-7(13)8(12,6(9)10)4-2-3-5-11/h6H,2-5,11-12H2,1H3
InChIKeyXFVNQHXGUHMJMJ-UHFFFAOYSA-N
MW210.22 g/mol
LogP0.25
Rot. Bonds6

About methyl 2,6-diamino-2-(difluoromethyl)hexanoate

methyl 2,6-diamino-2-(difluoromethyl)hexanoate (PubChem CID 13315051) has the molecular formula C8H16F2N2O2 and a molecular weight of 210.22 g/mol. Its IUPAC name is methyl 2,6-diamino-2-(difluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2,6-diamino-2-(difluoromethyl)hexanoate
PubChem CID13315051
Molecular FormulaC8H16F2N2O2
Molecular Weight210.22 g/mol
Exact Mass210.12
IUPAC Namemethyl 2,6-diamino-2-(difluoromethyl)hexanoate
SMILESCOC(=O)C(N)(CCCCN)C(F)F
InChIInChI=1S/C8H16F2N2O2/c1-14-7(13)8(12,6(9)10)4-2-3-5-11/h6H,2-5,11-12H2,1H3
InChIKeyXFVNQHXGUHMJMJ-UHFFFAOYSA-N
XLogP0.25
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.22
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
methyl 2,5-diamino-2-hydroxypentanoate
CID 139916630
benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
dimethyl 2,2-bis(3-aminopropyl)propanedioate;dihydrochloride
CID 22364631
methyl 5-amino-2,2-diethylpentanoate
CID 18784900
2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
CID 18177515
ditert-butyl 2-amino-2-(9-aminononyl)propanedioate
CID 91092434
methyl 2-(aminomethyl)-3-fluoro-2-methylbutanoate
CID 105432092
(2S)-2,6-diamino-2-(dimethylamino)hexanoic acid
CID 151285535
methyl 2-amino-2-hydroxytetradecanoate
CID 174591192
methyl 2-amino-6-hydroxy-2-methylhexanoate
CID 88883524
methyl 2-amino-2-cyclopropyl-3,3-difluoropropanoate
CID 105437831

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-diamino-2-(difluoromethyl)hexanoate?
The IUPAC name of methyl 2,6-diamino-2-(difluoromethyl)hexanoate (CID 13315051) is methyl 2,6-diamino-2-(difluoromethyl)hexanoate.
What is the SMILES notation for methyl 2,6-diamino-2-(difluoromethyl)hexanoate?
The canonical SMILES for methyl 2,6-diamino-2-(difluoromethyl)hexanoate is COC(=O)C(N)(CCCCN)C(F)F.
What is the InChIKey of methyl 2,6-diamino-2-(difluoromethyl)hexanoate?
The InChIKey is XFVNQHXGUHMJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N2O2/c1-14-7(13)8(12,6(9)10)4-2-3-5-11/h6H,2-5,11-12H2,1H3.
What are the key properties of methyl 2,6-diamino-2-(difluoromethyl)hexanoate?
methyl 2,6-diamino-2-(difluoromethyl)hexanoate has a molecular weight of 210.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-diamino-2-(difluoromethyl)hexanoate is sourced from PubChem (CID 13315051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).