4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine

C13H15FN2O2 — CID 165487745

IUPAC4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine
SMILESCC1(N)CC=C(c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H15FN2O2/c1-13(15)6-4-9(5-7-13)10-2-3-12(16(17)18)11(14)8-10/h2-4,8H,5-7,15H2,1H3
InChIKeyIOIGKERUARNHFV-UHFFFAOYSA-N
MW250.27 g/mol
LogP3.02
Rot. Bonds2

About 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine

4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine (PubChem CID 165487745) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine
PubChem CID165487745
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine
SMILESCC1(N)CC=C(c2ccc([N+](=O)[O-])c(F)c2)CC1
InChIInChI=1S/C13H15FN2O2/c1-13(15)6-4-9(5-7-13)10-2-3-12(16(17)18)11(14)8-10/h2-4,8H,5-7,15H2,1H3
InChIKeyIOIGKERUARNHFV-UHFFFAOYSA-N
XLogP3.02
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 53.02
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

1-[5-(3-fluoro-4-nitrophenyl)furan-2-yl]ethanol
CID 82844602
1-(5-fluoro-2-nitrophenyl)cyclopropan-1-amine
CID 130160401
1-(3-fluoro-4-nitrophenyl)sulfonyl-4,4-dimethylpiperidine
CID 82847121
2-[(3-fluoro-4-nitrophenoxy)methyl]-2-methyloxirane
CID 66335072
1-(5-methyl-2-nitrophenyl)cyclopropan-1-amine
CID 130545851
1-(5-chloro-2-nitrophenyl)cyclopropan-1-amine
CID 130545850
(3-fluoro-4-nitrophenyl)-trimethylsilane
CID 59140187
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844866
N-(1-ethylcyclobutyl)-3-fluoro-4-nitrobenzamide
CID 113248304

Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine?
The IUPAC name of 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine (CID 165487745) is 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine.
What is the SMILES notation for 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine?
The canonical SMILES for 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine is CC1(N)CC=C(c2ccc([N+](=O)[O-])c(F)c2)CC1.
What is the InChIKey of 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine?
The InChIKey is IOIGKERUARNHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c1-13(15)6-4-9(5-7-13)10-2-3-12(16(17)18)11(14)8-10/h2-4,8H,5-7,15H2,1H3.
What are the key properties of 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine?
4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine has a molecular weight of 250.27 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-nitrophenyl)-1-methylcyclohex-3-en-1-amine is sourced from PubChem (CID 165487745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).