1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine

C12H14F2N2O2 — CID 89456766

IUPAC1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])C1CN(Cc2ccccc2)CC1C(F)F
InChIInChI=1S/C12H14F2N2O2/c13-12(14)10-7-15(8-11(10)16(17)18)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyISBGHJBPSFAIIE-UHFFFAOYSA-N
MW256.25 g/mol
LogP2.03
Rot. Bonds4

About 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine

1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine (PubChem CID 89456766) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine.

Molecular Properties

Compound Name1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
PubChem CID89456766
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine
SMILESO=[N+]([O-])C1CN(Cc2ccccc2)CC1C(F)F
InChIInChI=1S/C12H14F2N2O2/c13-12(14)10-7-15(8-11(10)16(17)18)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2
InChIKeyISBGHJBPSFAIIE-UHFFFAOYSA-N
XLogP2.03
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90405960
(3R,4R)-1-benzyl-3-(dimethoxymethyl)-4-nitropyrrolidine
CID 90406724
(3S,4R)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777252
(3S,4S)-1-benzyl-3-nitro-4-(trifluoromethyl)pyrrolidine
CID 51777251
1-benzyl-3-(2-fluorophenyl)-4-nitropyrrolidine
CID 66692520
(3S,4R)-1-benzyl-4-(difluoromethyl)pyrrolidin-3-amine
CID 146050042
(3R,4S)-1-benzyl-3-(2-methylphenyl)-4-nitropyrrolidine
CID 66940986
(3S,4R)-1-benzyl-3-(4-fluorophenyl)-4-nitropyrrolidine
CID 10447515
(3R,4R)-1-benzyl-5-(difluoromethyl)piperidine-3,4-diol
CID 126703574
(3R,4R)-1-benzyl-3-nitropiperidin-4-ol
CID 11020873
1-benzyl-3-(3,5-dichlorophenyl)-4-nitropyrrolidine
CID 134162689
1-benzyl-3-nitro-4-(4-propan-2-ylphenyl)pyrrolidine
CID 134162705

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine?
The IUPAC name of 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine (CID 89456766) is 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine.
What is the SMILES notation for 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine?
The canonical SMILES for 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine is O=[N+]([O-])C1CN(Cc2ccccc2)CC1C(F)F.
What is the InChIKey of 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine?
The InChIKey is ISBGHJBPSFAIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c13-12(14)10-7-15(8-11(10)16(17)18)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2.
What are the key properties of 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine?
1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine has a molecular weight of 256.25 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(difluoromethyl)-4-nitropyrrolidine is sourced from PubChem (CID 89456766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).