3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

C14H13FN2O3 — CID 29037853

IUPAC3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O3/c1-20-14-6-5-10(7-13(14)17(18)19)9-16-12-4-2-3-11(15)8-12/h2-8,16H,9H2,1H3
InChIKeyUDTINMKSZSKXLN-UHFFFAOYSA-N
MW276.27 g/mol
LogP3.35
Rot. Bonds5

About 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline

3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (PubChem CID 29037853) has the molecular formula C14H13FN2O3 and a molecular weight of 276.27 g/mol. Its IUPAC name is 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
PubChem CID29037853
Molecular FormulaC14H13FN2O3
Molecular Weight276.27 g/mol
Exact Mass276.09
IUPAC Name3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
SMILESCOc1ccc(CNc2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13FN2O3/c1-20-14-6-5-10(7-13(14)17(18)19)9-16-12-4-2-3-11(15)8-12/h2-8,16H,9H2,1H3
InChIKeyUDTINMKSZSKXLN-UHFFFAOYSA-N
XLogP3.35
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 53.35
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-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 29053395
N-[(4-methoxy-3-nitrophenyl)methyl]-3-[[(R)-methylsulfinyl]methyl]aniline
CID 97236732
N-[(4-methoxy-3-nitrophenyl)methyl]-3-(1,2,4-triazol-4-yl)aniline
CID 75385107
3-chloro-2-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline
CID 28969175
N-[(4-methoxy-3-nitrophenyl)methyl]-3-morpholin-4-ylaniline
CID 71913653
5-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]pyridin-2-amine
CID 75498230
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methyl-3-nitroaniline
CID 60720615
2-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-6-nitroaniline
CID 81305794
3-fluoro-N-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]aniline
CID 39430250
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The IUPAC name of 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline (CID 29037853) is 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is COc1ccc(CNc2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
The InChIKey is UDTINMKSZSKXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3/c1-20-14-6-5-10(7-13(14)17(18)19)9-16-12-4-2-3-11(15)8-12/h2-8,16H,9H2,1H3.
What are the key properties of 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline?
3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline has a molecular weight of 276.27 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(4-methoxy-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 29037853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).