3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

C16H17FN2O5 — CID 60579307

IUPAC3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(F)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H17FN2O5/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-18-12-6-4-5-11(17)15(12)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyUAOUVOGSQPECIC-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.37
Rot. Bonds7

About 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline

3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (PubChem CID 60579307) has the molecular formula C16H17FN2O5 and a molecular weight of 336.32 g/mol. Its IUPAC name is 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
PubChem CID60579307
Molecular FormulaC16H17FN2O5
Molecular Weight336.32 g/mol
Exact Mass336.11
IUPAC Name3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
SMILESCOc1cc(CNc2cccc(F)c2[N+](=O)[O-])cc(OC)c1OC
InChIInChI=1S/C16H17FN2O5/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-18-12-6-4-5-11(17)15(12)19(20)21/h4-8,18H,9H2,1-3H3
InChIKeyUAOUVOGSQPECIC-UHFFFAOYSA-N
XLogP3.37
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2,3-difluoroaniline
CID 61075731
N-[(3-bromophenyl)methyl]-3-fluoro-2-nitroaniline
CID 61401714
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
2,3-difluoro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146149
N-[(4-ethylsulfonylphenyl)methyl]-3-fluoro-2-nitroaniline
CID 122135328
3,5-difluoro-N-[(3-methoxyphenyl)methyl]-2-nitroaniline
CID 115507748
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
N-[(3,4-difluorophenyl)methyl]-3-methyl-2-nitroaniline
CID 102605108
1-(2,6-difluorophenyl)-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 100683284
N-[(2-fluorophenyl)methyl]-2-methoxy-5-nitroaniline
CID 792668

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The IUPAC name of 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline (CID 60579307) is 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The canonical SMILES for 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is COc1cc(CNc2cccc(F)c2[N+](=O)[O-])cc(OC)c1OC.
What is the InChIKey of 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
The InChIKey is UAOUVOGSQPECIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O5/c1-22-13-7-10(8-14(23-2)16(13)24-3)9-18-12-6-4-5-11(17)15(12)19(20)21/h4-8,18H,9H2,1-3H3.
What are the key properties of 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline?
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline has a molecular weight of 336.32 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline is sourced from PubChem (CID 60579307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).