[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine

C12H12ClFN2 — CID 102617081

IUPAC[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C12H12ClFN2/c13-12-2-1-11(14)5-10(12)8-16-4-3-9(6-15)7-16/h1-5,7H,6,8,15H2
InChIKeyCQQOMLUOMYXGJB-UHFFFAOYSA-N
MW238.69 g/mol
LogP2.79
Rot. Bonds3

About [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine

[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine (PubChem CID 102617081) has the molecular formula C12H12ClFN2 and a molecular weight of 238.69 g/mol. Its IUPAC name is [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine.

Molecular Properties

Compound Name[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine
PubChem CID102617081
Molecular FormulaC12H12ClFN2
Molecular Weight238.69 g/mol
Exact Mass238.07
IUPAC Name[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine
SMILESNCc1ccn(Cc2cc(F)ccc2Cl)c1
InChIInChI=1S/C12H12ClFN2/c13-12-2-1-11(14)5-10(12)8-16-4-3-9(6-15)7-16/h1-5,7H,6,8,15H2
InChIKeyCQQOMLUOMYXGJB-UHFFFAOYSA-N
XLogP2.79
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.69
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]propan-2-amine
CID 66397357
[1-[(2,5-dichlorophenyl)methyl]pyrrol-3-yl]methanol
CID 66398066
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 66406611
1-[(2,4-difluorophenyl)methyl]-3-ethylpyrrole
CID 91455991
[1-[(2-chloro-5-fluorophenyl)methyl]-1,2,4-triazol-3-yl]methanamine
CID 102619772
[1-[(5-chloro-2-nitrophenyl)methyl]pyrrol-3-yl]methanamine
CID 79580932
1-[(2-chloro-5-fluorophenyl)methyl]pyrazol-3-amine
CID 102616038
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine
CID 102616960
[1-[(3,5-dimethylphenyl)methyl]pyrrol-3-yl]methanamine
CID 66409497
[4-[(2-chloro-5-fluorophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 102615256
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole
CID 102620264

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine?
The IUPAC name of [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine (CID 102617081) is [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine.
What is the SMILES notation for [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine?
The canonical SMILES for [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine is NCc1ccn(Cc2cc(F)ccc2Cl)c1.
What is the InChIKey of [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine?
The InChIKey is CQQOMLUOMYXGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2/c13-12-2-1-11(14)5-10(12)8-16-4-3-9(6-15)7-16/h1-5,7H,6,8,15H2.
What are the key properties of [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine?
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine has a molecular weight of 238.69 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-5-fluorophenyl)methyl]pyrrol-3-yl]methanamine is sourced from PubChem (CID 102617081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).