(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde

C13H16FNO — CID 176968946

IUPAC(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(C2CNC(C=O)[C@H]2C)c(F)c1
InChIInChI=1S/C13H16FNO/c1-8-3-4-10(12(14)5-8)11-6-15-13(7-16)9(11)2/h3-5,7,9,11,13,15H,6H2,1-2H3/t9-,11?,13?/m0/s1
InChIKeyBXHVRNFNVVGACU-FJJSSXBZSA-N
MW221.27 g/mol
LogP2.02
Rot. Bonds2

About (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde

(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde (PubChem CID 176968946) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde
PubChem CID176968946
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde
SMILESCc1ccc(C2CNC(C=O)[C@H]2C)c(F)c1
InChIInChI=1S/C13H16FNO/c1-8-3-4-10(12(14)5-8)11-6-15-13(7-16)9(11)2/h3-5,7,9,11,13,15H,6H2,1-2H3/t9-,11?,13?/m0/s1
InChIKeyBXHVRNFNVVGACU-FJJSSXBZSA-N
XLogP2.02
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopropyl-2-fluoro-4-methylbenzene;ethane
CID 144800459
2-fluoro-4-methyl-1-(4-methylcyclohexyl)benzene
CID 126578544
(2R)-2-(2-fluoro-4-methylphenyl)pyrrolidine;hydrochloride
CID 171195863
2-fluoro-4-methyl-1-[(4S)-4-methylcyclopent-2-en-1-yl]benzene
CID 163450086
2-(2-fluoro-4-methylphenyl)morpholine
CID 83698750
ethane;3-(2-fluoro-4-methylphenyl)piperidine-2,6-dione
CID 176684006
3-acetyl-2-(2-fluoro-4-methylphenyl)-4-hydroxy-1,2-dihydropyrrol-5-one
CID 155576505
2-(2-fluoro-5-methylphenyl)cyclobutane-1-carboxylic acid
CID 81009348
3-(2,4-difluorophenyl)-2-methylpyrrolidine
CID 62354967
3-(2-fluorophenyl)-4-(3-methylphenyl)piperidine
CID 79454812
(2R)-2-(2-fluoro-5-methylphenyl)azetidine;hydrochloride
CID 171197239
azetidin-3-yl-(2-fluoro-5-methylphenyl)methanone
CID 116583692

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The IUPAC name of (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde (CID 176968946) is (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde is Cc1ccc(C2CNC(C=O)[C@H]2C)c(F)c1.
What is the InChIKey of (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde?
The InChIKey is BXHVRNFNVVGACU-FJJSSXBZSA-N. The full InChI is InChI=1S/C13H16FNO/c1-8-3-4-10(12(14)5-8)11-6-15-13(7-16)9(11)2/h3-5,7,9,11,13,15H,6H2,1-2H3/t9-,11?,13?/m0/s1.
What are the key properties of (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde?
(3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde has a molecular weight of 221.27 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-fluoro-4-methylphenyl)-3-methylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 176968946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).