N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine

C13H17BrF2N2 — CID 114165846

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(Cc1c(F)ccc(Br)c1F)C1CCNC1
InChIInChI=1S/C13H17BrF2N2/c1-2-18(9-5-6-17-7-9)8-10-12(15)4-3-11(14)13(10)16/h3-4,9,17H,2,5-8H2,1H3
InChIKeyAVYZHZJQVFDLLJ-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.91
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine (PubChem CID 114165846) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
PubChem CID114165846
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
SMILESCCN(Cc1c(F)ccc(Br)c1F)C1CCNC1
InChIInChI=1S/C13H17BrF2N2/c1-2-18(9-5-6-17-7-9)8-10-12(15)4-3-11(14)13(10)16/h3-4,9,17H,2,5-8H2,1H3
InChIKeyAVYZHZJQVFDLLJ-UHFFFAOYSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 106264854
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylcyclopropanamine
CID 106268507
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-propylpiperidin-4-amine;hydrochloride
CID 120835456
N-[(2,6-difluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 114930841
N-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-amine
CID 55244427
N-[(4-bromo-3-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 81436109
(3S)-N-benzyl-N-ethylpyrrolidin-3-amine
CID 66569411
N-benzyl-N-ethylpyrrolidin-3-amine
CID 53410837
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-[(2-chloro-6-fluorophenyl)methyl]-N-ethylpiperidin-4-amine
CID 60806803
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106264936
N-[(5-bromo-2-fluorophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63300946

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine (CID 114165846) is N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine is CCN(Cc1c(F)ccc(Br)c1F)C1CCNC1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine?
The InChIKey is AVYZHZJQVFDLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c1-2-18(9-5-6-17-7-9)8-10-12(15)4-3-11(14)13(10)16/h3-4,9,17H,2,5-8H2,1H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine has a molecular weight of 319.19 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-N-ethylpyrrolidin-3-amine is sourced from PubChem (CID 114165846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).