4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

C14H16FN3O2 — CID 66412126

IUPAC4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyRXYHNSSEOXUVAR-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.56
Rot. Bonds6

About 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline

4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (PubChem CID 66412126) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
PubChem CID66412126
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Name4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
SMILESCCCn1cccc1CNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C14H16FN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3
InChIKeyRXYHNSSEOXUVAR-UHFFFAOYSA-N
XLogP3.56
TPSA60.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.56
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

4-ethyl-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66413517
4-bromo-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 79767597
2,5-dimethyl-4-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 103145004
2-bromo-4-methyl-5-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 104814923
N-[(1-ethylpyrrol-3-yl)methyl]-4-fluoro-3-nitroaniline
CID 66414155
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
4-fluoro-3-nitro-N-(1H-pyrrol-3-ylmethyl)aniline
CID 66408947
4-methoxy-3-methyl-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411382
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
1-ethyl-5-[(1-propylpyrrol-2-yl)methylamino]pyridin-2-one
CID 66410985
4-[(4-fluoro-3-nitroanilino)methyl]benzene-1,2,3-triol
CID 107730625

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The IUPAC name of 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline (CID 66412126) is 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is CCCn1cccc1CNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
The InChIKey is RXYHNSSEOXUVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-2-7-17-8-3-4-12(17)10-16-11-5-6-13(15)14(9-11)18(19)20/h3-6,8-9,16H,2,7,10H2,1H3.
What are the key properties of 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline?
4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline has a molecular weight of 277.30 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(1-propylpyrrol-2-yl)methyl]aniline is sourced from PubChem (CID 66412126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).