3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline

C15H15FN2O3 — CID 107334714

IUPAC3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
SMILESCOCc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15FN2O3/c1-21-10-12-4-2-11(3-5-12)9-17-14-6-13(16)7-15(8-14)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyGOJSBNOBJOUDNQ-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.49
Rot. Bonds6

About 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline

3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline (PubChem CID 107334714) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
PubChem CID107334714
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
SMILESCOCc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C15H15FN2O3/c1-21-10-12-4-2-11(3-5-12)9-17-14-6-13(16)7-15(8-14)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyGOJSBNOBJOUDNQ-UHFFFAOYSA-N
XLogP3.49
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.49
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

3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-methylaniline
CID 79055605
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 54944922
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
3-fluoro-5-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 107334664
3-chloro-5-fluoro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107364783
3-methoxy-N-[(4-methoxyphenyl)methyl]-5-nitroaniline
CID 80530893
3-fluoro-5-nitro-N-[(5-nitrothiophen-3-yl)methyl]aniline
CID 107334747
N-[(4-fluorophenyl)methyl]-4-(methoxymethyl)aniline
CID 83961111

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline (CID 107334714) is 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline is COCc1ccc(CNc2cc(F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline?
The InChIKey is GOJSBNOBJOUDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c1-21-10-12-4-2-11(3-5-12)9-17-14-6-13(16)7-15(8-14)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline?
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline has a molecular weight of 290.29 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline is sourced from PubChem (CID 107334714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).