3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline

C14H13FN2O2 — CID 54944922

IUPAC3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13FN2O2/c1-10-3-2-4-11(5-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOYWKOXMIXBFIIF-UHFFFAOYSA-N
MW260.27 g/mol
LogP3.65
Rot. Bonds4

About 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline

3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline (PubChem CID 54944922) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
PubChem CID54944922
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline
SMILESCc1cccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1
InChIInChI=1S/C14H13FN2O2/c1-10-3-2-4-11(5-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyOYWKOXMIXBFIIF-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
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

3-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 112649015
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
2-fluoro-4-[(3-fluoro-5-nitroanilino)methyl]phenol
CID 107686116
3-fluoro-N-[(4-methylsulfanylphenyl)methyl]-5-nitroaniline
CID 107334423
N-[(2,6-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334655
3-fluoro-N-[[4-(methoxymethyl)phenyl]methyl]-5-nitroaniline
CID 107334714
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
N-[(3,5-dichlorophenyl)methyl]-3-fluoro-5-nitroaniline
CID 107334707
3-fluoro-5-nitro-N-(2-phenylethyl)aniline
CID 60877252
N-[[4-(difluoromethyl)phenyl]methyl]-3-fluoro-5-nitroaniline
CID 107334451
N-[(1-ethylpyrrol-3-yl)methyl]-3-fluoro-5-nitroaniline
CID 107334455
3-fluoro-5-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 113256867

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The IUPAC name of 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline (CID 54944922) is 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The canonical SMILES for 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline is Cc1cccc(CNc2cc(F)cc([N+](=O)[O-])c2)c1.
What is the InChIKey of 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline?
The InChIKey is OYWKOXMIXBFIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c1-10-3-2-4-11(5-10)9-16-13-6-12(15)7-14(8-13)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline?
3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline has a molecular weight of 260.27 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[(3-methylphenyl)methyl]-5-nitroaniline is sourced from PubChem (CID 54944922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).