5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline

C13H14ClFN2 — CID 66397354

IUPAC5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H14ClFN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(14)3-4-12(13)15/h3-7,9,16H,2,8H2,1H3
InChIKeySIGSGHMJRMZELW-UHFFFAOYSA-N
MW252.72 g/mol
LogP3.91
Rot. Bonds4

About 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline

5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline (PubChem CID 66397354) has the molecular formula C13H14ClFN2 and a molecular weight of 252.72 g/mol. Its IUPAC name is 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
PubChem CID66397354
Molecular FormulaC13H14ClFN2
Molecular Weight252.72 g/mol
Exact Mass252.08
IUPAC Name5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline
SMILESCCn1ccc(CNc2cc(Cl)ccc2F)c1
InChIInChI=1S/C13H14ClFN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(14)3-4-12(13)15/h3-7,9,16H,2,8H2,1H3
InChIKeySIGSGHMJRMZELW-UHFFFAOYSA-N
XLogP3.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.72
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-5-methylaniline
CID 66397973
2-bromo-5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]aniline
CID 81263251
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-nitroaniline
CID 66414531
5-[(1-ethylpyrrol-3-yl)methylamino]-2,4-difluorobenzoic acid
CID 66415345
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-4-methylaniline
CID 66400274
methyl 4-chloro-2-[(1-propylpyrrol-3-yl)methylamino]benzoate
CID 66400303
5-[(1-ethylpyrrol-3-yl)methylamino]-2-fluorobenzonitrile
CID 66416360
4-[(5-chloro-2-fluoroanilino)methyl]phenol
CID 43438420
N-[(1-ethylpyrrol-3-yl)methyl]-2-iodoaniline
CID 66398837
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381912

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline (CID 66397354) is 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline is CCn1ccc(CNc2cc(Cl)ccc2F)c1.
What is the InChIKey of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline?
The InChIKey is SIGSGHMJRMZELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2/c1-2-17-6-5-10(9-17)8-16-13-7-11(14)3-4-12(13)15/h3-7,9,16H,2,8H2,1H3.
What are the key properties of 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline?
5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline has a molecular weight of 252.72 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 66397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).