(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine

C12H16F2N2 — CID 178199865

IUPAC(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine
SMILESCc1cc(F)c([C@H]2CNC[C@]2(C)N)cc1F
InChIInChI=1S/C12H16F2N2/c1-7-3-11(14)8(4-10(7)13)9-5-16-6-12(9,2)15/h3-4,9,16H,5-6,15H2,1-2H3/t9-,12+/m1/s1
InChIKeyCEXXPLQZQWJIBG-SKDRFNHKSA-N
MW226.27 g/mol
LogP1.68
Rot. Bonds1

About (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine

(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine (PubChem CID 178199865) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine
PubChem CID178199865
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine
SMILESCc1cc(F)c([C@H]2CNC[C@]2(C)N)cc1F
InChIInChI=1S/C12H16F2N2/c1-7-3-11(14)8(4-10(7)13)9-5-16-6-12(9,2)15/h3-4,9,16H,5-6,15H2,1-2H3/t9-,12+/m1/s1
InChIKeyCEXXPLQZQWJIBG-SKDRFNHKSA-N
XLogP1.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine (CID 178199865) is (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine is Cc1cc(F)c([C@H]2CNC[C@]2(C)N)cc1F.
What is the InChIKey of (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine?
The InChIKey is CEXXPLQZQWJIBG-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H16F2N2/c1-7-3-11(14)8(4-10(7)13)9-5-16-6-12(9,2)15/h3-4,9,16H,5-6,15H2,1-2H3/t9-,12+/m1/s1.
What are the key properties of (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine?
(3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine has a molecular weight of 226.27 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,5-difluoro-4-methylphenyl)-3-methylpyrrolidin-3-amine is sourced from PubChem (CID 178199865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).