2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid

C6H12ClFN2O2 — CID 18177515

IUPAC2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
SMILESNCCCC(N)(C(=O)O)C(F)Cl
InChIInChI=1S/C6H12ClFN2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
InChIKeyVQXBNIYLFITRAP-UHFFFAOYSA-N
MW198.62 g/mol
LogP0.04
Rot. Bonds5

About 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid

2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid (PubChem CID 18177515) has the molecular formula C6H12ClFN2O2 and a molecular weight of 198.62 g/mol. Its IUPAC name is 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid.

Molecular Properties

Compound Name2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
PubChem CID18177515
Molecular FormulaC6H12ClFN2O2
Molecular Weight198.62 g/mol
Exact Mass198.06
IUPAC Name2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid
SMILESNCCCC(N)(C(=O)O)C(F)Cl
InChIInChI=1S/C6H12ClFN2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12)
InChIKeyVQXBNIYLFITRAP-UHFFFAOYSA-N
XLogP0.04
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.62
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-diamino-2-(difluoromethyl)pentanoic acid
CID 3009
2,6-diamino-2-(difluoromethyl)-3-oxohexanoic acid
CID 88691953
2,5-diamino-2-(trichloromethyl)pentanoic acid
CID 18177491
(2S)-2-amino-2-(2-fluoroethyl)-3-methylbutanoic acid
CID 125427224
2,5-diamino-2-(fluoromethyl)pentanoic acid;hydrochloride
CID 14231035
(2R)-2-amino-2-(difluoromethyl)pentanedioic acid
CID 175133847
methyl 2,6-diamino-2-(difluoromethyl)hexanoate
CID 13315051
2,5-diamino-3,3,4-trideuterio-2-(difluoromethyl)pentanoic acid
CID 131674234
2,6-diamino-2-[chloro(difluoro)methyl]hexanoic acid
CID 18177525
2,6-diamino-2-(difluoromethyl)-3-methylhexanoic acid
CID 88704718
benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
2,6-diamino-2-(difluoromethyl)-3-methylhexanoic acid;dihydrochloride
CID 88704717

Frequently Asked Questions

What is the IUPAC name of 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid?
The IUPAC name of 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid (CID 18177515) is 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid.
What is the SMILES notation for 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid?
The canonical SMILES for 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid is NCCCC(N)(C(=O)O)C(F)Cl.
What is the InChIKey of 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid?
The InChIKey is VQXBNIYLFITRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12ClFN2O2/c7-4(8)6(10,5(11)12)2-1-3-9/h4H,1-3,9-10H2,(H,11,12).
What are the key properties of 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid?
2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid has a molecular weight of 198.62 g/mol, XLogP of 0.04, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diamino-2-[chloro(fluoro)methyl]pentanoic acid is sourced from PubChem (CID 18177515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).