2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal

C14H20FNO — CID 62277954

IUPAC2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal
SMILESCCN(CC(C)(C=O)CC)c1ccccc1F
InChIInChI=1S/C14H20FNO/c1-4-14(3,11-17)10-16(5-2)13-9-7-6-8-12(13)15/h6-9,11H,4-5,10H2,1-3H3
InChIKeyHVNZWAHGDCRQHJ-UHFFFAOYSA-N
MW237.32 g/mol
LogP3.27
Rot. Bonds6

About 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal

2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal (PubChem CID 62277954) has the molecular formula C14H20FNO and a molecular weight of 237.32 g/mol. Its IUPAC name is 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal.

Molecular Properties

Compound Name2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal
PubChem CID62277954
Molecular FormulaC14H20FNO
Molecular Weight237.32 g/mol
Exact Mass237.15
IUPAC Name2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal
SMILESCCN(CC(C)(C=O)CC)c1ccccc1F
InChIInChI=1S/C14H20FNO/c1-4-14(3,11-17)10-16(5-2)13-9-7-6-8-12(13)15/h6-9,11H,4-5,10H2,1-3H3
InChIKeyHVNZWAHGDCRQHJ-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
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 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal?
The IUPAC name of 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal (CID 62277954) is 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal.
What is the SMILES notation for 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal?
The canonical SMILES for 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal is CCN(CC(C)(C=O)CC)c1ccccc1F.
What is the InChIKey of 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal?
The InChIKey is HVNZWAHGDCRQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO/c1-4-14(3,11-17)10-16(5-2)13-9-7-6-8-12(13)15/h6-9,11H,4-5,10H2,1-3H3.
What are the key properties of 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal?
2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal has a molecular weight of 237.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-ethyl-2-fluoroanilino)methyl]-2-methylbutanal is sourced from PubChem (CID 62277954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).