(3-carboxy-2,2-difluoropropyl)azanium chloride

C4H8ClF2NO2 — CID 139094528

IUPAC(3-carboxy-2,2-difluoropropyl)azanium chloride
SMILES[Cl-].[NH3+]CC(F)(F)CC(=O)O
InChIInChI=1S/C4H7F2NO2.ClH/c5-4(6,2-7)1-3(8)9;/h1-2,7H2,(H,8,9);1H
InChIKeyZSZXCSUWRYRIKE-UHFFFAOYSA-N
MW175.56 g/mol
LogP-3.66
Rot. Bonds3

About (3-carboxy-2,2-difluoropropyl)azanium chloride

(3-carboxy-2,2-difluoropropyl)azanium chloride (PubChem CID 139094528) has the molecular formula C4H8ClF2NO2 and a molecular weight of 175.56 g/mol. Its IUPAC name is (3-carboxy-2,2-difluoropropyl)azanium chloride.

Molecular Properties

Compound Name(3-carboxy-2,2-difluoropropyl)azanium chloride
PubChem CID139094528
Molecular FormulaC4H8ClF2NO2
Molecular Weight175.56 g/mol
Exact Mass175.02
IUPAC Name(3-carboxy-2,2-difluoropropyl)azanium chloride
SMILES[Cl-].[NH3+]CC(F)(F)CC(=O)O
InChIInChI=1S/C4H7F2NO2.ClH/c5-4(6,2-7)1-3(8)9;/h1-2,7H2,(H,8,9);1H
InChIKeyZSZXCSUWRYRIKE-UHFFFAOYSA-N
XLogP-3.66
TPSA64.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.56
LogP ≤ 5-3.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3-carboxy-2,2-difluoropropyl)azanium chloride?
The IUPAC name of (3-carboxy-2,2-difluoropropyl)azanium chloride (CID 139094528) is (3-carboxy-2,2-difluoropropyl)azanium chloride.
What is the SMILES notation for (3-carboxy-2,2-difluoropropyl)azanium chloride?
The canonical SMILES for (3-carboxy-2,2-difluoropropyl)azanium chloride is [Cl-].[NH3+]CC(F)(F)CC(=O)O.
What is the InChIKey of (3-carboxy-2,2-difluoropropyl)azanium chloride?
The InChIKey is ZSZXCSUWRYRIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO2.ClH/c5-4(6,2-7)1-3(8)9;/h1-2,7H2,(H,8,9);1H.
What are the key properties of (3-carboxy-2,2-difluoropropyl)azanium chloride?
(3-carboxy-2,2-difluoropropyl)azanium chloride has a molecular weight of 175.56 g/mol, XLogP of -3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxy-2,2-difluoropropyl)azanium chloride is sourced from PubChem (CID 139094528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).