(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine

C13H18F2N2 — CID 118128593

IUPAC(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine
SMILESN[C@H]1CN(C(CF)CF)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H18F2N2/c14-6-11(7-15)17-8-12(13(16)9-17)10-4-2-1-3-5-10/h1-5,11-13H,6-9,16H2/t12-,13+/m1/s1
InChIKeyDOTDXNFHICLRKK-OLZOCXBDSA-N
MW240.30 g/mol
LogP1.72
Rot. Bonds4

About (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine

(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine (PubChem CID 118128593) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine
PubChem CID118128593
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine
SMILESN[C@H]1CN(C(CF)CF)C[C@@H]1c1ccccc1
InChIInChI=1S/C13H18F2N2/c14-6-11(7-15)17-8-12(13(16)9-17)10-4-2-1-3-5-10/h1-5,11-13H,6-9,16H2/t12-,13+/m1/s1
InChIKeyDOTDXNFHICLRKK-OLZOCXBDSA-N
XLogP1.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine
CID 122424567
(3R,4S)-1-(2-fluoroethyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 122424566
(3S,4R)-4-phenyl-1-(1-phenylpropyl)pyrrolidin-3-amine;hydrochloride
CID 120761196
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]propanamide
CID 114263437
(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-amine
CID 89188602
2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-N,N-diethylpropanamide
CID 120760495
2-(3-amino-4-phenylpyrrolidin-1-yl)acetonitrile
CID 118128434
1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188709
(3S,4R)-1-[(2S)-2-methoxypropyl]-4-phenylpyrrolidin-3-amine
CID 89188707
(3S,4R)-1-(2,2-dimethylpropyl)-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769959
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpropan-2-ol
CID 120761553
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
CID 120749321

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine (CID 118128593) is (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine is N[C@H]1CN(C(CF)CF)C[C@@H]1c1ccccc1.
What is the InChIKey of (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine?
The InChIKey is DOTDXNFHICLRKK-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H18F2N2/c14-6-11(7-15)17-8-12(13(16)9-17)10-4-2-1-3-5-10/h1-5,11-13H,6-9,16H2/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine?
(3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine has a molecular weight of 240.30 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(1,3-difluoropropan-2-yl)-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 118128593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).