(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine

C13H17BrFN3O2 — CID 137377188

IUPAC(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17BrFN3O2/c1-3-16(2)9-4-5-17(8-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9H,3-5,8H2,1-2H3/t9-/m1/s1
InChIKeyQSNLJTBRIGGRBP-SECBINFHSA-N
MW346.20 g/mol
LogP3.03
Rot. Bonds4

About (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine

(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine (PubChem CID 137377188) has the molecular formula C13H17BrFN3O2 and a molecular weight of 346.20 g/mol. Its IUPAC name is (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
PubChem CID137377188
Molecular FormulaC13H17BrFN3O2
Molecular Weight346.20 g/mol
Exact Mass345.05
IUPAC Name(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine
SMILESCCN(C)[C@@H]1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H17BrFN3O2/c1-3-16(2)9-4-5-17(8-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9H,3-5,8H2,1-2H3/t9-/m1/s1
InChIKeyQSNLJTBRIGGRBP-SECBINFHSA-N
XLogP3.03
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]-methylcarbamic acid
CID 137377154
[1-(4-bromo-5-fluoro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 66112465
1-(4-bromo-5-fluoro-2-nitrophenyl)-N-methylpiperidin-3-amine
CID 66110101
[1-(4-bromo-5-fluoro-2-nitrophenyl)azetidin-3-yl]methanol
CID 66111877
methyl 1-(4-bromo-5-fluoro-2-nitrophenyl)piperidine-4-carboxylate
CID 66110126
N-[[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 116739573
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
N,N-diethyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133341263
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-3-yl]methanol
CID 116739630
(3R)-N-ethyl-N-methyl-1-(4-methyl-5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 99791620
1-(4-bromo-2-nitrophenyl)-3-ethylpiperidin-4-amine
CID 81459176
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine?
The IUPAC name of (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine (CID 137377188) is (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine is CCN(C)[C@@H]1CCN(c2cc(F)c(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine?
The InChIKey is QSNLJTBRIGGRBP-SECBINFHSA-N. The full InChI is InChI=1S/C13H17BrFN3O2/c1-3-16(2)9-4-5-17(8-9)12-7-11(15)10(14)6-13(12)18(19)20/h6-7,9H,3-5,8H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine?
(3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine has a molecular weight of 346.20 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromo-5-fluoro-2-nitrophenyl)-N-ethyl-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 137377188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).