2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine

C26H42ClF2N3O — CID 142387435

IUPAC2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine
SMILESC1CCNC1.CC.CC.CN(C)C.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClF2NO.C4H9N.C3H9N.2C2H6/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-2-4-5-3-1;1-4(2)3;2*1-2/h1-9,14H,19H2;5H,1-4H2;1-3H3;2*1-2H3
InChIKeyIKQKMQKWPCRLHT-UHFFFAOYSA-N
MW486.09 g/mol
LogP6.22
Rot. Bonds4

About 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine

2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine (PubChem CID 142387435) has the molecular formula C26H42ClF2N3O and a molecular weight of 486.09 g/mol. Its IUPAC name is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine.

Molecular Properties

Compound Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine
PubChem CID142387435
Molecular FormulaC26H42ClF2N3O
Molecular Weight486.09 g/mol
Exact Mass485.30
IUPAC Name2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine
SMILESC1CCNC1.CC.CC.CN(C)C.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C15H12ClF2NO.C4H9N.C3H9N.2C2H6/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-2-4-5-3-1;1-4(2)3;2*1-2/h1-9,14H,19H2;5H,1-4H2;1-3H3;2*1-2H3
InChIKeyIKQKMQKWPCRLHT-UHFFFAOYSA-N
XLogP6.22
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.09
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-3-[4-(2-chlorophenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895818
N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983447
(3S,4R)-N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46215440
(3S,4R)-N-[(2S)-1-(4-chlorophenyl)propan-2-yl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46215441
N-[3-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 69662085
2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252560
N-[1-[(4-chlorophenyl)methyl]cyclopropyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 90928058
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-formylpyrrolidine-3-carbonitrile
CID 129059362
2-Amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-1-pyrrolidin-1-ylpropan-1-one
CID 135175279
(2S)-1-(4-aminopiperidin-1-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoro-2-(methylamino)propan-1-one
CID 135175494
1-(3-Amino-8-azabicyclo[3.2.1]octan-8-yl)-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropan-1-one
CID 135176218
2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;tert-butyl N-(1-methylpiperidin-4-yl)carbamate
CID 142387318

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine?
The IUPAC name of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine (CID 142387435) is 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine.
What is the SMILES notation for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine?
The canonical SMILES for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine is C1CCNC1.CC.CC.CN(C)C.NC(C=O)C(F)(F)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine?
The InChIKey is IKQKMQKWPCRLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO.C4H9N.C3H9N.2C2H6/c16-13-7-3-11(4-8-13)10-1-5-12(6-2-10)15(17,18)14(19)9-20;1-2-4-5-3-1;1-4(2)3;2*1-2/h1-9,14H,19H2;5H,1-4H2;1-3H3;2*1-2H3.
What are the key properties of 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine?
2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine has a molecular weight of 486.09 g/mol, XLogP of 6.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine is sourced from PubChem (CID 142387435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).