4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline

C16H25FN2O2 — CID 107816072

IUPAC4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
SMILESCc1cc(NCCCCCCC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H25FN2O2/c1-12(2)8-6-4-5-7-9-18-15-10-13(3)14(17)11-16(15)19(20)21/h10-12,18H,4-9H2,1-3H3
InChIKeyHCLVRWGRFVXDQC-UHFFFAOYSA-N
MW296.39 g/mol
LogP5.06
Rot. Bonds9

About 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline

4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline (PubChem CID 107816072) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
PubChem CID107816072
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
SMILESCc1cc(NCCCCCCC(C)C)c([N+](=O)[O-])cc1F
InChIInChI=1S/C16H25FN2O2/c1-12(2)8-6-4-5-7-9-18-15-10-13(3)14(17)11-16(15)19(20)21/h10-12,18H,4-9H2,1-3H3
InChIKeyHCLVRWGRFVXDQC-UHFFFAOYSA-N
XLogP5.06
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.39
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
2-fluoro-5-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
CID 103591828
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline?
The IUPAC name of 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline (CID 107816072) is 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline.
What is the SMILES notation for 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline?
The canonical SMILES for 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline is Cc1cc(NCCCCCCC(C)C)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline?
The InChIKey is HCLVRWGRFVXDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12(2)8-6-4-5-7-9-18-15-10-13(3)14(17)11-16(15)19(20)21/h10-12,18H,4-9H2,1-3H3.
What are the key properties of 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline?
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline has a molecular weight of 296.39 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline is sourced from PubChem (CID 107816072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).