2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal

C15H21ClFNO — CID 145289417

IUPAC2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal
SMILESCC(C)CN(C)CCC(C=O)c1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-11(2)9-18(3)8-7-12(10-19)13-5-4-6-14(16)15(13)17/h4-6,10-12H,7-9H2,1-3H3
InChIKeyCGDPBIYXSFDMIH-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.74
Rot. Bonds7

About 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal

2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal (PubChem CID 145289417) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal
PubChem CID145289417
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal
SMILESCC(C)CN(C)CCC(C=O)c1cccc(Cl)c1F
InChIInChI=1S/C15H21ClFNO/c1-11(2)9-18(3)8-7-12(10-19)13-5-4-6-14(16)15(13)17/h4-6,10-12H,7-9H2,1-3H3
InChIKeyCGDPBIYXSFDMIH-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-chloro-2-fluorophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171228917
2-(3-chloro-2-fluorophenyl)-2-[formyl(methyl)amino]acetic acid
CID 114488213
2-(3-chloro-2-fluorophenyl)-2-methoxyacetaldehyde
CID 130624407
1-chloro-2-fluoro-3-[(2R)-4-iodobutan-2-yl]benzene
CID 90207032
1-chloro-2-fluoro-3-[(2S)-3-methylbutan-2-yl]benzene
CID 147465889
(1S)-1-(3-chloro-2-fluorophenyl)ethanol
CID 64712910
1-(2,3-dichlorophenyl)-3-[2,2-difluoroethyl(methyl)amino]propan-1-ol
CID 114079785
(1S)-1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 71074536
1-(3-chloro-2-fluorophenyl)ethanamine;hydrochloride
CID 53395655
4-amino-2-(2-chlorophenyl)butanal
CID 134207919
1-(3-chloro-2-fluorophenyl)-N-methylethanamine
CID 64714352
1-(3-fluorophenyl)-N'-methyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62643255

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal (CID 145289417) is 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal is CC(C)CN(C)CCC(C=O)c1cccc(Cl)c1F.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal?
The InChIKey is CGDPBIYXSFDMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-11(2)9-18(3)8-7-12(10-19)13-5-4-6-14(16)15(13)17/h4-6,10-12H,7-9H2,1-3H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal?
2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal has a molecular weight of 285.79 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-4-[methyl(2-methylpropyl)amino]butanal is sourced from PubChem (CID 145289417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).