(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine

C12H16FN — CID 58580794

IUPAC(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C[C@@H]2CCCN2)cc1F
InChIInChI=1S/C12H16FN/c1-9-4-5-10(8-12(9)13)7-11-3-2-6-14-11/h4-5,8,11,14H,2-3,6-7H2,1H3/t11-/m0/s1
InChIKeyPDMTUZNSYLLKDT-NSHDSACASA-N
MW193.27 g/mol
LogP2.43
Rot. Bonds2

About (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine

(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine (PubChem CID 58580794) has the molecular formula C12H16FN and a molecular weight of 193.27 g/mol. Its IUPAC name is (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
PubChem CID58580794
Molecular FormulaC12H16FN
Molecular Weight193.27 g/mol
Exact Mass193.13
IUPAC Name(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(C[C@@H]2CCCN2)cc1F
InChIInChI=1S/C12H16FN/c1-9-4-5-10(8-12(9)13)7-11-3-2-6-14-11/h4-5,8,11,14H,2-3,6-7H2,1H3/t11-/m0/s1
InChIKeyPDMTUZNSYLLKDT-NSHDSACASA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-fluoro-4-(pyrrolidin-2-ylmethyl)phenol
CID 82606233
2-fluoro-4-(pyrrolidin-2-ylmethyl)aniline
CID 84665550
2-[(3-fluoro-4-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 117320360
2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
CID 104688006
1-cyclopropyl-N-[(3-fluoro-4-methylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106604588
2-[(4-methyl-3-prop-1-en-2-ylphenyl)methyl]pyrrolidine
CID 66744006
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
2-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-[(3-fluoro-4-methylsulfonylphenyl)methyl]piperidine
CID 117431316
2-[(2,3-difluoro-4-methylphenyl)methyl]pyrrolidine
CID 117301581
4-fluoro-5-methyl-2-(pyrrolidin-2-ylmethyl)phenol
CID 117298865
5-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-2-one
CID 104687017

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine (CID 58580794) is (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine is Cc1ccc(C[C@@H]2CCCN2)cc1F.
What is the InChIKey of (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine?
The InChIKey is PDMTUZNSYLLKDT-NSHDSACASA-N. The full InChI is InChI=1S/C12H16FN/c1-9-4-5-10(8-12(9)13)7-11-3-2-6-14-11/h4-5,8,11,14H,2-3,6-7H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine?
(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine has a molecular weight of 193.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 58580794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).