3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene

C23H21ClF9NO — CID 145232903

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene
SMILESCN1CCCC1C(CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C16H17F6NO.C7H4ClF3/c1-23-5-2-3-14(23)13(4-6-24)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22;8-6-3-1-5(2-4-6)7(9,10)11/h6-9,13-14H,2-5H2,1H3;1-4H
InChIKeyCZTNGESEUQRAQM-UHFFFAOYSA-N
MW533.86 g/mol
LogP7.85
Rot. Bonds4

About 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene

3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene (PubChem CID 145232903) has the molecular formula C23H21ClF9NO and a molecular weight of 533.86 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene
PubChem CID145232903
Molecular FormulaC23H21ClF9NO
Molecular Weight533.86 g/mol
Exact Mass533.12
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene
SMILESCN1CCCC1C(CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C16H17F6NO.C7H4ClF3/c1-23-5-2-3-14(23)13(4-6-24)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22;8-6-3-1-5(2-4-6)7(9,10)11/h6-9,13-14H,2-5H2,1H3;1-4H
InChIKeyCZTNGESEUQRAQM-UHFFFAOYSA-N
XLogP7.85
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.86
LogP ≤ 57.85
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

[4-(4-chlorophenyl)-1-methyltetrahydro-1H-pyrrol-3-yl][3-(trifluoromethyl)phenyl]methanone
CID 3816728
[(3S,4R)-4-(4-Chloro-phenyl)-1-methyl-pyrrolidin-3-yl]-(3-trifluoromethyl-phenyl)-methanone
CID 1481108
[1-(4-Chlorophenyl)cyclopropyl]-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methanone
CID 11646866
3-(4-Chlorophenyl)-1-methyl-5-(3-trifluoromethylphenyl)-4-piperidinone
CID 20317077
2-(4-Chlorophenyl)-1-(3,3-difluoropyrrolidin-1-yl)-4-methylpentan-3-one
CID 59670607
2-[3,5-bis(trifluoromethyl)phenyl]-N-[(3S,4R)-4-(4-chlorophenyl)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]-N,2-dimethylpropanamide
CID 59840090
2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252560
2-[1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]acetaldehyde
CID 87252561
(3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carbaldehyde
CID 88059739
4-[(4-Chlorophenyl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]butyl]piperidine-4-carbaldehyde
CID 121430072
[(3R,4S)-3-(4-chlorophenyl)-4-methylpyrrolidin-1-yl]-(4,4-difluorocyclohexyl)methanone
CID 123803911
2-amino-3-[4-(4-chlorophenyl)phenyl]-3,3-difluoropropanal;N,N-dimethylmethanamine;ethane;pyrrolidine
CID 142387435

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene (CID 145232903) is 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene is CN1CCCC1C(CC=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.FC(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene?
The InChIKey is CZTNGESEUQRAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F6NO.C7H4ClF3/c1-23-5-2-3-14(23)13(4-6-24)10-7-11(15(17,18)19)9-12(8-10)16(20,21)22;8-6-3-1-5(2-4-6)7(9,10)11/h6-9,13-14H,2-5H2,1H3;1-4H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene?
3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene has a molecular weight of 533.86 g/mol, XLogP of 7.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-3-(1-methylpyrrolidin-2-yl)propanal;1-chloro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 145232903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).