(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine

C11H13ClFN — CID 66518685

IUPAC(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine
SMILESCc1cc([C@@H]2CCCN2)c(F)cc1Cl
InChIInChI=1S/C11H13ClFN/c1-7-5-8(10(13)6-9(7)12)11-3-2-4-14-11/h5-6,11,14H,2-4H2,1H3/t11-/m0/s1
InChIKeySBUPQGPJIBVSMK-NSHDSACASA-N
MW213.68 g/mol
LogP3.21
Rot. Bonds1

About (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine

(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine (PubChem CID 66518685) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine.

Molecular Properties

Compound Name(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine
PubChem CID66518685
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine
SMILESCc1cc([C@@H]2CCCN2)c(F)cc1Cl
InChIInChI=1S/C11H13ClFN/c1-7-5-8(10(13)6-9(7)12)11-3-2-4-14-11/h5-6,11,14H,2-4H2,1H3/t11-/m0/s1
InChIKeySBUPQGPJIBVSMK-NSHDSACASA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-2-methylphenyl)pyrrolidine
CID 55268605
2-(4-chloro-2-fluorophenyl)pyrrolidine;hydrochloride
CID 170920629
(2R)-2-(2-fluoro-4-methylphenyl)pyrrolidine;hydrochloride
CID 171195863
5-chloro-4-fluoro-2-[(2R)-pyrrolidin-2-yl]phenol
CID 66518714
4-chloro-5-fluoro-2-[(2S)-pyrrolidin-2-yl]phenol
CID 66518698
2-(5-chloro-2-fluoro-4-methoxyphenyl)piperidine
CID 84704156
(2R)-2-(2-fluoro-5-methylphenyl)pyrrolidine;hydrochloride
CID 66518747
2-(5-chloro-2,3-difluorophenyl)pyrrolidine
CID 84785733
(2S)-2-(4-chloro-3-methylphenyl)pyrrolidine
CID 55253037
2-(4-fluoro-2-methyl-5-propan-2-ylphenyl)pyrrolidine
CID 117316900
2-(3-chloro-5-fluoro-2,6-dimethylphenyl)piperidine
CID 84801356
2-(2-chloro-4-fluorophenyl)pyrrolidine;hydrochloride
CID 77131964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine?
The IUPAC name of (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine (CID 66518685) is (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine.
What is the SMILES notation for (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine?
The canonical SMILES for (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine is Cc1cc([C@@H]2CCCN2)c(F)cc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine?
The InChIKey is SBUPQGPJIBVSMK-NSHDSACASA-N. The full InChI is InChI=1S/C11H13ClFN/c1-7-5-8(10(13)6-9(7)12)11-3-2-4-14-11/h5-6,11,14H,2-4H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine?
(2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine has a molecular weight of 213.68 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-2-fluoro-5-methylphenyl)pyrrolidine is sourced from PubChem (CID 66518685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).