2-(aminomethyl)-4,5-difluorobenzaldehyde

C8H7F2NO — CID 117276821

IUPAC2-(aminomethyl)-4,5-difluorobenzaldehyde
SMILESNCc1cc(F)c(F)cc1C=O
InChIInChI=1S/C8H7F2NO/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2,4H,3,11H2
InChIKeyKQMNBELFCVPVLJ-UHFFFAOYSA-N
MW171.15 g/mol
LogP1.24
Rot. Bonds2

About 2-(aminomethyl)-4,5-difluorobenzaldehyde

2-(aminomethyl)-4,5-difluorobenzaldehyde (PubChem CID 117276821) has the molecular formula C8H7F2NO and a molecular weight of 171.15 g/mol. Its IUPAC name is 2-(aminomethyl)-4,5-difluorobenzaldehyde.

Molecular Properties

Compound Name2-(aminomethyl)-4,5-difluorobenzaldehyde
PubChem CID117276821
Molecular FormulaC8H7F2NO
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name2-(aminomethyl)-4,5-difluorobenzaldehyde
SMILESNCc1cc(F)c(F)cc1C=O
InChIInChI=1S/C8H7F2NO/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2,4H,3,11H2
InChIKeyKQMNBELFCVPVLJ-UHFFFAOYSA-N
XLogP1.24
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(aminomethyl)-4-fluoro-5-methylbenzaldehyde
CID 117276479
2-(aminomethyl)-4,5-bis(trifluoromethyl)benzaldehyde
CID 118846578
2-(1-aminopropan-2-yl)-4,5-difluorobenzaldehyde
CID 117288299
(4,5-difluoro-2-iodophenyl)methanamine
CID 86775727
sodium 3-(aminomethyl)-5-fluoro-6-oxo-1H-pyridin-2-olate
CID 55255456
4-(4-amino-1,2-dihydroxybutyl)-2,5-difluorobenzaldehyde
CID 171881608
4,6-difluorobenzene-1,3-dicarbaldehyde
CID 11030259
N,N-dimethylmethanamine;2,4,5-trifluorobenzaldehyde
CID 143152028
tert-butyl N-[2-(aminomethyl)-5-fluoro-4-formylphenyl]carbamate
CID 143773952
5-fluoro-4-hydroxy-2-propylbenzaldehyde
CID 176998466
5-chloro-2-[2-(4-chloro-2-fluorophenyl)ethyl]benzaldehyde
CID 89436970
3-[3-(aminomethyl)-2,4,5-trifluorophenyl]propanal
CID 174978085

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4,5-difluorobenzaldehyde?
The IUPAC name of 2-(aminomethyl)-4,5-difluorobenzaldehyde (CID 117276821) is 2-(aminomethyl)-4,5-difluorobenzaldehyde.
What is the SMILES notation for 2-(aminomethyl)-4,5-difluorobenzaldehyde?
The canonical SMILES for 2-(aminomethyl)-4,5-difluorobenzaldehyde is NCc1cc(F)c(F)cc1C=O.
What is the InChIKey of 2-(aminomethyl)-4,5-difluorobenzaldehyde?
The InChIKey is KQMNBELFCVPVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2NO/c9-7-1-5(3-11)6(4-12)2-8(7)10/h1-2,4H,3,11H2.
What are the key properties of 2-(aminomethyl)-4,5-difluorobenzaldehyde?
2-(aminomethyl)-4,5-difluorobenzaldehyde has a molecular weight of 171.15 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4,5-difluorobenzaldehyde is sourced from PubChem (CID 117276821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).