2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde

C9H9ClFNO — CID 88617562

IUPAC2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde
SMILESCNc1cc(F)ccc1C(Cl)C=O
InChIInChI=1S/C9H9ClFNO/c1-12-9-4-6(11)2-3-7(9)8(10)5-13/h2-5,8,12H,1H3
InChIKeyOJUHWLUIRVWLNJ-UHFFFAOYSA-N
MW201.63 g/mol
LogP2.35
Rot. Bonds3

About 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde

2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde (PubChem CID 88617562) has the molecular formula C9H9ClFNO and a molecular weight of 201.63 g/mol. Its IUPAC name is 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde
PubChem CID88617562
Molecular FormulaC9H9ClFNO
Molecular Weight201.63 g/mol
Exact Mass201.04
IUPAC Name2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde
SMILESCNc1cc(F)ccc1C(Cl)C=O
InChIInChI=1S/C9H9ClFNO/c1-12-9-4-6(11)2-3-7(9)8(10)5-13/h2-5,8,12H,1H3
InChIKeyOJUHWLUIRVWLNJ-UHFFFAOYSA-N
XLogP2.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.63
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-1-[4-fluoro-2-(methylamino)phenyl]ethanone
CID 19978465
(E)-3-chloro-3-[4-fluoro-2-(methylamino)phenyl]prop-2-enal
CID 143375987
2-chloro-4-fluoro-N-methylaniline
CID 21161232
(E)-but-2-enal;2,4-difluoro-N-methylaniline
CID 143382915
2,4-difluoro-N-methylaniline;methane
CID 157160236
2-ethoxy-5-fluoro-N-methylaniline
CID 82268266
5-fluoro-2-(1-oxopropan-2-yl)benzaldehyde
CID 134639432
2-(2,4-difluorophenyl)butanal
CID 83828727
2-(1-chloroethyl)-1,4-difluorobenzene
CID 43114942
1-[4-fluoro-2-(methylamino)phenyl]-1-oxopropane-2-sulfinate
CID 57048356
1-[chloro-(2,4-difluorophenyl)methyl]-2,4-difluorobenzene
CID 61086405
N-[1-(2,4-difluorophenyl)ethyl]-2,3,5-trifluoroaniline
CID 62810510

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde?
The IUPAC name of 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde (CID 88617562) is 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde.
What is the SMILES notation for 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde?
The canonical SMILES for 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde is CNc1cc(F)ccc1C(Cl)C=O.
What is the InChIKey of 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde?
The InChIKey is OJUHWLUIRVWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClFNO/c1-12-9-4-6(11)2-3-7(9)8(10)5-13/h2-5,8,12H,1H3.
What are the key properties of 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde?
2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde has a molecular weight of 201.63 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[4-fluoro-2-(methylamino)phenyl]acetaldehyde is sourced from PubChem (CID 88617562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).