(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine

C12H16F2N2 — CID 146050042

IUPAC(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)F
InChIInChI=1S/C12H16F2N2/c13-12(14)10-7-16(8-11(10)15)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,15H2/t10-,11-/m1/s1
InChIKeyILXCFTWJGQNMIP-GHMZBOCLSA-N
MW226.27 g/mol
LogP1.71
Rot. Bonds3

About (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine

(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine (PubChem CID 146050042) has the molecular formula C12H16F2N2 and a molecular weight of 226.27 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
PubChem CID146050042
Molecular FormulaC12H16F2N2
Molecular Weight226.27 g/mol
Exact Mass226.13
IUPAC Name(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
SMILESN[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)F
InChIInChI=1S/C12H16F2N2/c13-12(14)10-7-16(8-11(10)15)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,15H2/t10-,11-/m1/s1
InChIKeyILXCFTWJGQNMIP-GHMZBOCLSA-N
XLogP1.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,4R)-1-benzyl-5-(difluoromethyl)piperidine-3,4-diol
CID 126703574
1-benzylpyrrolidine-3,4-diamine;cyclobutane-1,2-diamine;cyclopropane-1,2-diamine
CID 158227606
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
CID 89456766
(3S,4R,5S)-1-benzyl-4,5-dimethylpiperidin-3-amine
CID 99723964
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
(3R,4R)-4-amino-1-benzylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67778714
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
(3S,5R)-1-benzyl-3,5-dimethylpiperidin-4-amine
CID 92979356
(3R,4S)-1-benzyl-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine
CID 66606644
1-benzyl-5-(difluoromethyl)piperidin-3-ol
CID 126716011
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254
3-benzyl-3-azabicyclo[3.1.1]heptan-6-amine;dihydrochloride
CID 154704150

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine (CID 146050042) is (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine is N[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)F.
What is the InChIKey of (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine?
The InChIKey is ILXCFTWJGQNMIP-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16F2N2/c13-12(14)10-7-16(8-11(10)15)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8,15H2/t10-,11-/m1/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine?
(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine has a molecular weight of 226.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine is sourced from PubChem (CID 146050042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).