N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline

C13H14FN3O2 — CID 107334455

IUPACN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
SMILESCCn1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H14FN3O2/c1-2-16-4-3-10(9-16)8-15-12-5-11(14)6-13(7-12)17(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyKOLZVZXHUYEXIQ-UHFFFAOYSA-N
MW263.27 g/mol
LogP3.17
Rot. Bonds5

About N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline

N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline (PubChem CID 107334455) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline.

Molecular Properties

Compound NameN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
PubChem CID107334455
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC NameN-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
SMILESCCn1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C13H14FN3O2/c1-2-16-4-3-10(9-16)8-15-12-5-11(14)6-13(7-12)17(18)19/h3-7,9,15H,2,8H2,1H3
InChIKeyKOLZVZXHUYEXIQ-UHFFFAOYSA-N
XLogP3.17
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
N-[(1-ethylpyrrol-3-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310609
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline?
The IUPAC name of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline (CID 107334455) is N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline.
What is the SMILES notation for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline?
The canonical SMILES for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline is CCn1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline?
The InChIKey is KOLZVZXHUYEXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-16-4-3-10(9-16)8-15-12-5-11(14)6-13(7-12)17(18)19/h3-7,9,15H,2,8H2,1H3.
What are the key properties of N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline?
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline has a molecular weight of 263.27 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline is sourced from PubChem (CID 107334455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).