N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C14H20BrFN2 — CID 43242828

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-5-6-12(15)8-14(11)16/h5-6,8,13,17H,2-4,7,9-10H2,1H3
InChIKeyKULIFMLAAKTWBB-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.16
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 43242828) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID43242828
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1ccc(Br)cc1F
InChIInChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-5-6-12(15)8-14(11)16/h5-6,8,13,17H,2-4,7,9-10H2,1H3
InChIKeyKULIFMLAAKTWBB-UHFFFAOYSA-N
XLogP3.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 43242828) is N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is KULIFMLAAKTWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-2-18-7-3-4-13(18)10-17-9-11-5-6-12(15)8-14(11)16/h5-6,8,13,17H,2-4,7,9-10H2,1H3.
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 315.23 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 43242828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).