N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine

C14H16BrFN2 — CID 66402923

IUPACN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2/c1-2-17-9-13-4-3-7-18(13)10-11-8-12(15)5-6-14(11)16/h3-8,17H,2,9-10H2,1H3
InChIKeyPXUNPEFJLUKHNC-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.55
Rot. Bonds5

About N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine

N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (PubChem CID 66402923) has the molecular formula C14H16BrFN2 and a molecular weight of 311.20 g/mol. Its IUPAC name is N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
PubChem CID66402923
Molecular FormulaC14H16BrFN2
Molecular Weight311.20 g/mol
Exact Mass310.05
IUPAC NameN-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
SMILESCCNCc1cccn1Cc1cc(Br)ccc1F
InChIInChI=1S/C14H16BrFN2/c1-2-17-9-13-4-3-7-18(13)10-11-8-12(15)5-6-14(11)16/h3-8,17H,2,9-10H2,1H3
InChIKeyPXUNPEFJLUKHNC-UHFFFAOYSA-N
XLogP3.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66403702
N-[[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 79702420
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 114346652
N-[[1-[(4-chlorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66401762
N-[[1-[(5-chloro-2-methoxyphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 66402723
5-[[2-(ethylaminomethyl)pyrrol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883296
1-[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79101628
3-amino-1-[(5-bromo-2-fluorophenyl)methyl]pyridin-2-one
CID 55035567
N-[[1-[(4-bromo-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 62221262
1-[1-[(5-bromo-2-methoxyphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 66402900
4-fluoro-3-[[2-(methylaminomethyl)pyrrol-1-yl]methyl]benzonitrile
CID 66403489
[1-[(4-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methanamine
CID 66409261

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine (CID 66402923) is N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is CCNCc1cccn1Cc1cc(Br)ccc1F.
What is the InChIKey of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
The InChIKey is PXUNPEFJLUKHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2/c1-2-17-9-13-4-3-7-18(13)10-11-8-12(15)5-6-14(11)16/h3-8,17H,2,9-10H2,1H3.
What are the key properties of N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine?
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine has a molecular weight of 311.20 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrol-2-yl]methyl]ethanamine is sourced from PubChem (CID 66402923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).