(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine

C12H15ClFN — CID 129492900

IUPAC(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
SMILESCc1ccc([C@@H]2CNC[C@H]2CF)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-8-2-3-10(12(13)4-8)11-7-15-6-9(11)5-14/h2-4,9,11,15H,5-7H2,1H3/t9-,11-/m1/s1
InChIKeyARFYUVAQQFRWRM-MWLCHTKSSA-N
MW227.71 g/mol
LogP2.92
Rot. Bonds2

About (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine

(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine (PubChem CID 129492900) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine.

Molecular Properties

Compound Name(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
PubChem CID129492900
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine
SMILESCc1ccc([C@@H]2CNC[C@H]2CF)c(Cl)c1
InChIInChI=1S/C12H15ClFN/c1-8-2-3-10(12(13)4-8)11-7-15-6-9(11)5-14/h2-4,9,11,15H,5-7H2,1H3/t9-,11-/m1/s1
InChIKeyARFYUVAQQFRWRM-MWLCHTKSSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[(3R,4R)-4-(2-chloro-4-methylphenyl)pyrrolidin-3-yl]methanol
CID 129493656
(3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 129494174
methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494072
(3R,4R)-3-(fluoromethyl)-4-(2-fluorophenyl)pyrrolidine
CID 129492988
(3R,4S)-3-(2-chlorophenyl)-4-ethylpyrrolidine
CID 125453363
2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
(2R)-2-(2-chloro-4-methylphenyl)azetidine
CID 130738844
[4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]methanol
CID 71831040
3-(fluoromethyl)-4-(2-methylphenyl)piperidine
CID 23157157
(3S,4S)-3-(4-ethylphenyl)-4-(fluoromethyl)pyrrolidine
CID 129493276
[(3R,4R)-4-(2-chlorophenyl)pyrrolidin-3-yl]methanol
CID 129408298
2-chloro-1-[(1R,2S,4R)-2-(4-chlorophenyl)-4-[(3,4-difluorophenoxy)methyl]cyclopentyl]-4-methylbenzene
CID 59004706

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine?
The IUPAC name of (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine (CID 129492900) is (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine.
What is the SMILES notation for (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine?
The canonical SMILES for (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine is Cc1ccc([C@@H]2CNC[C@H]2CF)c(Cl)c1.
What is the InChIKey of (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine?
The InChIKey is ARFYUVAQQFRWRM-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-8-2-3-10(12(13)4-8)11-7-15-6-9(11)5-14/h2-4,9,11,15H,5-7H2,1H3/t9-,11-/m1/s1.
What are the key properties of (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine?
(3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine has a molecular weight of 227.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2-chloro-4-methylphenyl)-4-(fluoromethyl)pyrrolidine is sourced from PubChem (CID 129492900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).