3-amino-4,4-difluorobutanal

C4H7F2NO — CID 118458109

IUPAC3-amino-4,4-difluorobutanal
SMILESNC(CC=O)C(F)F
InChIInChI=1S/C4H7F2NO/c5-4(6)3(7)1-2-8/h2-4H,1,7H2
InChIKeyQQNTWRFVRYIQRO-UHFFFAOYSA-N
MW123.10 g/mol
LogP0.17
Rot. Bonds3

About 3-amino-4,4-difluorobutanal

3-amino-4,4-difluorobutanal (PubChem CID 118458109) has the molecular formula C4H7F2NO and a molecular weight of 123.10 g/mol. Its IUPAC name is 3-amino-4,4-difluorobutanal.

Molecular Properties

Compound Name3-amino-4,4-difluorobutanal
PubChem CID118458109
Molecular FormulaC4H7F2NO
Molecular Weight123.10 g/mol
Exact Mass123.05
IUPAC Name3-amino-4,4-difluorobutanal
SMILESNC(CC=O)C(F)F
InChIInChI=1S/C4H7F2NO/c5-4(6)3(7)1-2-8/h2-4H,1,7H2
InChIKeyQQNTWRFVRYIQRO-UHFFFAOYSA-N
XLogP0.17
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.10
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4,4-difluorobutanal?
The IUPAC name of 3-amino-4,4-difluorobutanal (CID 118458109) is 3-amino-4,4-difluorobutanal.
What is the SMILES notation for 3-amino-4,4-difluorobutanal?
The canonical SMILES for 3-amino-4,4-difluorobutanal is NC(CC=O)C(F)F.
What is the InChIKey of 3-amino-4,4-difluorobutanal?
The InChIKey is QQNTWRFVRYIQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7F2NO/c5-4(6)3(7)1-2-8/h2-4H,1,7H2.
What are the key properties of 3-amino-4,4-difluorobutanal?
3-amino-4,4-difluorobutanal has a molecular weight of 123.10 g/mol, XLogP of 0.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,4-difluorobutanal is sourced from PubChem (CID 118458109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).