4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline

C12H14F4N2O2 — CID 103591828

IUPAC4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
SMILESCc1cc(NCCCCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F4N2O2/c1-8-6-10(11(18(19)20)7-9(8)13)17-5-3-2-4-12(14,15)16/h6-7,17H,2-5H2,1H3
InChIKeyKXHXZJVFMHXUEC-UHFFFAOYSA-N
MW294.25 g/mol
LogP4.19
Rot. Bonds6

About 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline

4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline (PubChem CID 103591828) has the molecular formula C12H14F4N2O2 and a molecular weight of 294.25 g/mol. Its IUPAC name is 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline.

Molecular Properties

Compound Name4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
PubChem CID103591828
Molecular FormulaC12H14F4N2O2
Molecular Weight294.25 g/mol
Exact Mass294.10
IUPAC Name4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline
SMILESCc1cc(NCCCCC(F)(F)F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C12H14F4N2O2/c1-8-6-10(11(18(19)20)7-9(8)13)17-5-3-2-4-12(14,15)16/h6-7,17H,2-5H2,1H3
InChIKeyKXHXZJVFMHXUEC-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 54.19
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-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 116737267
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
N'-(4-fluoro-5-methyl-2-nitrophenyl)-N-methylethane-1,2-diamine
CID 103594147
N',N'-diethyl-N-(4-fluoro-5-methyl-2-nitrophenyl)propane-1,3-diamine
CID 103591456
methyl 6-(4-fluoro-5-methyl-2-nitroanilino)hexanoate
CID 103594320
2-fluoro-4-nitro-5-(4,4,4-trifluorobutylamino)benzoic acid
CID 104700081
3-(4-fluoro-5-methyl-2-nitroanilino)propanoic acid
CID 103591110
4,5-dichloro-2-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 115520545
1-(4-fluoro-5-methyl-2-nitroanilino)-2-methylpropan-2-ol
CID 103591758
2,2-difluoro-3-(4-fluoro-5-methyl-2-nitroanilino)propan-1-ol
CID 106177984
4-fluoro-N-[2-(2-methoxyethoxy)ethyl]-5-methyl-2-nitroaniline
CID 103591637
4-fluoro-5-methyl-2-nitro-N-prop-2-enylaniline
CID 103591656

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline?
The IUPAC name of 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline (CID 103591828) is 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline.
What is the SMILES notation for 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline?
The canonical SMILES for 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline is Cc1cc(NCCCCC(F)(F)F)c([N+](=O)[O-])cc1F.
What is the InChIKey of 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline?
The InChIKey is KXHXZJVFMHXUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F4N2O2/c1-8-6-10(11(18(19)20)7-9(8)13)17-5-3-2-4-12(14,15)16/h6-7,17H,2-5H2,1H3.
What are the key properties of 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline?
4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline has a molecular weight of 294.25 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methyl-2-nitro-N-(5,5,5-trifluoropentyl)aniline is sourced from PubChem (CID 103591828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).