2-amino-3-fluoro-4,5-dimethylbenzaldehyde

C9H10FNO — CID 134813720

IUPAC2-amino-3-fluoro-4,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)c(N)c(F)c1C
InChIInChI=1S/C9H10FNO/c1-5-3-7(4-12)9(11)8(10)6(5)2/h3-4H,11H2,1-2H3
InChIKeyGNPKRYQFJFDYOC-UHFFFAOYSA-N
MW167.18 g/mol
LogP1.84
Rot. Bonds1

About 2-amino-3-fluoro-4,5-dimethylbenzaldehyde

2-amino-3-fluoro-4,5-dimethylbenzaldehyde (PubChem CID 134813720) has the molecular formula C9H10FNO and a molecular weight of 167.18 g/mol. Its IUPAC name is 2-amino-3-fluoro-4,5-dimethylbenzaldehyde.

Molecular Properties

Compound Name2-amino-3-fluoro-4,5-dimethylbenzaldehyde
PubChem CID134813720
Molecular FormulaC9H10FNO
Molecular Weight167.18 g/mol
Exact Mass167.07
IUPAC Name2-amino-3-fluoro-4,5-dimethylbenzaldehyde
SMILESCc1cc(C=O)c(N)c(F)c1C
InChIInChI=1S/C9H10FNO/c1-5-3-7(4-12)9(11)8(10)6(5)2/h3-4H,11H2,1-2H3
InChIKeyGNPKRYQFJFDYOC-UHFFFAOYSA-N
XLogP1.84
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.18
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-4,5-dimethylbenzaldehyde?
The IUPAC name of 2-amino-3-fluoro-4,5-dimethylbenzaldehyde (CID 134813720) is 2-amino-3-fluoro-4,5-dimethylbenzaldehyde.
What is the SMILES notation for 2-amino-3-fluoro-4,5-dimethylbenzaldehyde?
The canonical SMILES for 2-amino-3-fluoro-4,5-dimethylbenzaldehyde is Cc1cc(C=O)c(N)c(F)c1C.
What is the InChIKey of 2-amino-3-fluoro-4,5-dimethylbenzaldehyde?
The InChIKey is GNPKRYQFJFDYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FNO/c1-5-3-7(4-12)9(11)8(10)6(5)2/h3-4H,11H2,1-2H3.
What are the key properties of 2-amino-3-fluoro-4,5-dimethylbenzaldehyde?
2-amino-3-fluoro-4,5-dimethylbenzaldehyde has a molecular weight of 167.18 g/mol, XLogP of 1.84, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-4,5-dimethylbenzaldehyde is sourced from PubChem (CID 134813720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).