N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline

C16H17FN2O2 — CID 107348277

IUPACN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(C)Cc2cccc([N+](=O)[O-])c2F)c(C)c1
InChIInChI=1S/C16H17FN2O2/c1-11-7-8-14(12(2)9-11)18(3)10-13-5-4-6-15(16(13)17)19(20)21/h4-9H,10H2,1-3H3
InChIKeyXHQXLWUFJXYKQJ-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.99
Rot. Bonds4

About N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline

N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline (PubChem CID 107348277) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline.

Molecular Properties

Compound NameN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
PubChem CID107348277
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline
SMILESCc1ccc(N(C)Cc2cccc([N+](=O)[O-])c2F)c(C)c1
InChIInChI=1S/C16H17FN2O2/c1-11-7-8-14(12(2)9-11)18(3)10-13-5-4-6-15(16(13)17)19(20)21/h4-9H,10H2,1-3H3
InChIKeyXHQXLWUFJXYKQJ-UHFFFAOYSA-N
XLogP3.99
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2,4-dimethylphenyl)methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 9025602
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-N-methylaniline
CID 107348273
N-ethyl-N-[(2-fluoro-3-nitrophenyl)methyl]ethanamine
CID 70295850
methyl 2-[(2-fluoro-3-nitrophenyl)methyl-methylamino]acetate
CID 107350578
N-[(2,4-dimethylphenyl)methyl]-N-methyl-3-nitropyridin-1-ium-2-amine
CID 9029967
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,2-trimethylpropan-1-amine
CID 107348267
1-[4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrophenyl]ethanone
CID 9113751
N-methyl-N-[(2-methylphenyl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 9113750
2-fluoro-N-[(2-fluoro-3-nitrophenyl)methyl]-5-methylaniline
CID 107348912
2-fluoro-1-[(3-methylphenoxy)methyl]-3-nitrobenzene
CID 107348619
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
4-[methyl-[(2-methylphenyl)methyl]amino]-3-nitrobenzonitrile
CID 16960033

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline?
The IUPAC name of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline (CID 107348277) is N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline.
What is the SMILES notation for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline?
The canonical SMILES for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline is Cc1ccc(N(C)Cc2cccc([N+](=O)[O-])c2F)c(C)c1.
What is the InChIKey of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline?
The InChIKey is XHQXLWUFJXYKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-7-8-14(12(2)9-11)18(3)10-13-5-4-6-15(16(13)17)19(20)21/h4-9H,10H2,1-3H3.
What are the key properties of N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline?
N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline has a molecular weight of 288.32 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-nitrophenyl)methyl]-N,2,4-trimethylaniline is sourced from PubChem (CID 107348277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).