4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal

C21H25F2NO — CID 143793913

IUPAC4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal
SMILESCc1ccc(C(C=O)CCN(Cc2ccc(F)c(F)c2)C(C)C)cc1
InChIInChI=1S/C21H25F2NO/c1-15(2)24(13-17-6-9-20(22)21(23)12-17)11-10-19(14-25)18-7-4-16(3)5-8-18/h4-9,12,14-15,19H,10-11,13H2,1-3H3
InChIKeyHNYKSEQGRXPQMT-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.86
Rot. Bonds8

About 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal

4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal (PubChem CID 143793913) has the molecular formula C21H25F2NO and a molecular weight of 345.43 g/mol. Its IUPAC name is 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal.

Molecular Properties

Compound Name4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal
PubChem CID143793913
Molecular FormulaC21H25F2NO
Molecular Weight345.43 g/mol
Exact Mass345.19
IUPAC Name4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal
SMILESCc1ccc(C(C=O)CCN(Cc2ccc(F)c(F)c2)C(C)C)cc1
InChIInChI=1S/C21H25F2NO/c1-15(2)24(13-17-6-9-20(22)21(23)12-17)11-10-19(14-25)18-7-4-16(3)5-8-18/h4-9,12,14-15,19H,10-11,13H2,1-3H3
InChIKeyHNYKSEQGRXPQMT-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Phenyl-1-(phenylmethyl)-4-piperidinecarboxaldehyde
CID 96727
4-(2-fluorophenyl)-N,N-di(propan-2-yl)benzamide
CID 2741225
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-fluorophenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746288
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746333
(3R,3aS,7R,7aS)-2-benzyl-7-ethyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746426
(3R,3aS,7R,7aS)-2-benzyl-7-methyl-3-[4-(trifluoromethyl)phenyl]-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746390
2-(4-fluorophenyl)-N-methyl-N-[(4-phenylphenyl)methyl]acetamide
CID 60427135
2-(2-Fluorophenyl)-1-[2-(4-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747257
2-(3-Fluorophenyl)-1-[2-(4-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747258
2-(4-Fluorophenyl)-1-[2-(4-methylphenyl)pyrrolidin-1-YL]ethan-1-one
CID 50747272
2-(4-tert-butylphenyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 53317090
1-Benzyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-one
CID 141447091

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal?
The IUPAC name of 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal (CID 143793913) is 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal.
What is the SMILES notation for 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal?
The canonical SMILES for 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal is Cc1ccc(C(C=O)CCN(Cc2ccc(F)c(F)c2)C(C)C)cc1.
What is the InChIKey of 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal?
The InChIKey is HNYKSEQGRXPQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO/c1-15(2)24(13-17-6-9-20(22)21(23)12-17)11-10-19(14-25)18-7-4-16(3)5-8-18/h4-9,12,14-15,19H,10-11,13H2,1-3H3.
What are the key properties of 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal?
4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal has a molecular weight of 345.43 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-difluorophenyl)methyl-propan-2-ylamino]-2-(4-methylphenyl)butanal is sourced from PubChem (CID 143793913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).