2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid

C7H13ClF2N2O2 — CID 18177525

IUPAC2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid
SMILESNCCCCC(N)(C(=O)O)C(F)(F)Cl
InChIInChI=1S/C7H13ClF2N2O2/c8-7(9,10)6(12,5(13)14)3-1-2-4-11/h1-4,11-12H2,(H,13,14)
InChIKeyJISMTGGWVFUDNQ-UHFFFAOYSA-N
MW230.64 g/mol
LogP0.73
Rot. Bonds6

About 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid

2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid (PubChem CID 18177525) has the molecular formula C7H13ClF2N2O2 and a molecular weight of 230.64 g/mol. Its IUPAC name is 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid.

Molecular Properties

Compound Name2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid
PubChem CID18177525
Molecular FormulaC7H13ClF2N2O2
Molecular Weight230.64 g/mol
Exact Mass230.06
IUPAC Name2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid
SMILESNCCCCC(N)(C(=O)O)C(F)(F)Cl
InChIInChI=1S/C7H13ClF2N2O2/c8-7(9,10)6(12,5(13)14)3-1-2-4-11/h1-4,11-12H2,(H,13,14)
InChIKeyJISMTGGWVFUDNQ-UHFFFAOYSA-N
XLogP0.73
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-2-(trichloromethyl)pentanoic acid
CID 18177491
(2R)-2,6-diamino-2-(2,2,2-trifluoroacetyl)hexanoic acid
CID 18393057
2,3,3-triamino-2-(3-aminopropyl)pentanoic acid
CID 141238758
2,6-diamino-2-methylhexanoic acid
CID 3017540
2,8-diamino-2-methyloctanoic acid
CID 87814639
(2R)-2-acetyl-2,6-diaminohexanoic acid
CID 22853479
(2S)-2,6-diamino-2-(dimethylamino)hexanoic acid
CID 151285535
2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
CID 18177515
2,5-diamino-2-(fluoromethyl)pentanoic acid;hydrochloride
CID 14231035
1,1-dichlorooctane-1,8-diamine
CID 54561290
2-amino-2-(4-aminobutyl)icosanoic acid;dihydrochloride
CID 20978392
3-aminopropan-1-ol;2,2,2-trifluoroacetic acid
CID 87715709

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid?
The IUPAC name of 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid (CID 18177525) is 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid.
What is the SMILES notation for 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid?
The canonical SMILES for 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid is NCCCCC(N)(C(=O)O)C(F)(F)Cl.
What is the InChIKey of 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid?
The InChIKey is JISMTGGWVFUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF2N2O2/c8-7(9,10)6(12,5(13)14)3-1-2-4-11/h1-4,11-12H2,(H,13,14).
What are the key properties of 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid?
2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid has a molecular weight of 230.64 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid is sourced from PubChem (CID 18177525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).