(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal

C26H29FN2O — CID 53359333

IUPAC(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)[C@H](C=O)Cc2ccccc2F)cc1
InChIInChI=1S/C26H29FN2O/c1-28(2)23-13-9-19(10-14-23)26(20-11-15-24(16-12-20)29(3)4)22(18-30)17-21-7-5-6-8-25(21)27/h5-16,18,22,26H,17H2,1-4H3/t22-/m0/s1
InChIKeyYHAPMQTUNXVDJH-QFIPXVFZSA-N
MW404.53 g/mol
LogP5.15
Rot. Bonds8

About (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal

(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal (PubChem CID 53359333) has the molecular formula C26H29FN2O and a molecular weight of 404.53 g/mol. Its IUPAC name is (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal.

Molecular Properties

Compound Name(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal
PubChem CID53359333
Molecular FormulaC26H29FN2O
Molecular Weight404.53 g/mol
Exact Mass404.23
IUPAC Name(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal
SMILESCN(C)c1ccc(C(c2ccc(N(C)C)cc2)[C@H](C=O)Cc2ccccc2F)cc1
InChIInChI=1S/C26H29FN2O/c1-28(2)23-13-9-19(10-14-23)26(20-11-15-24(16-12-20)29(3)4)22(18-30)17-21-7-5-6-8-25(21)27/h5-16,18,22,26H,17H2,1-4H3/t22-/m0/s1
InChIKeyYHAPMQTUNXVDJH-QFIPXVFZSA-N
XLogP5.15
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.53
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(R)-[4-(dimethylamino)phenyl]-(4-phenylphenyl)methyl]octanal
CID 135024924
2-chloro-3-(2-fluorophenyl)propanal
CID 62393370
N-[2-[4-(dimethylamino)phenyl]ethyl]-3-(2-fluorophenyl)-2-methylpropanamide
CID 110307160
(2S)-2-[bis[4-(dimethylamino)phenyl]methyl]-3-methylbutanal
CID 139251026
2,2-bis[4-(dimethylamino)phenyl]acetaldehyde
CID 54292070
2-(4-chloro-2-fluorophenyl)-1-[4-(dimethylamino)phenyl]ethanol
CID 114851952
4-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 61412166
4-[(E)-(2-fluorophenyl)methoxyiminomethyl]-N,N-dimethylaniline
CID 66554637
(E,2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-phenylpent-3-enal
CID 102265564
4-[1-bromo-2-(2-fluorophenyl)ethyl]-1,2-diethylbenzene
CID 115483034
(2R)-2-[bis[4-(dimethylamino)phenyl]methyl]-4-methylpent-3-enal
CID 102265565
1-(2-fluorophenyl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79053079

Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal?
The IUPAC name of (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal (CID 53359333) is (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal.
What is the SMILES notation for (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal?
The canonical SMILES for (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal is CN(C)c1ccc(C(c2ccc(N(C)C)cc2)[C@H](C=O)Cc2ccccc2F)cc1.
What is the InChIKey of (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal?
The InChIKey is YHAPMQTUNXVDJH-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29FN2O/c1-28(2)23-13-9-19(10-14-23)26(20-11-15-24(16-12-20)29(3)4)22(18-30)17-21-7-5-6-8-25(21)27/h5-16,18,22,26H,17H2,1-4H3/t22-/m0/s1.
What are the key properties of (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal?
(2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal has a molecular weight of 404.53 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-bis[4-(dimethylamino)phenyl]-2-[(2-fluorophenyl)methyl]propanal is sourced from PubChem (CID 53359333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).