N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine

C16H23FN2O2 — CID 65086819

IUPACN-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-4-12-5-3-6-13(8-7-12)18-14-9-10-15(17)16(11-14)19(20)21/h9-13,18H,2-8H2,1H3
InChIKeyBPJSCNGPVKYXEZ-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.89
Rot. Bonds5

About N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine

N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine (PubChem CID 65086819) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
PubChem CID65086819
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC NameN-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine
SMILESCCCC1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23FN2O2/c1-2-4-12-5-3-6-13(8-7-12)18-14-9-10-15(17)16(11-14)19(20)21/h9-13,18H,2-8H2,1H3
InChIKeyBPJSCNGPVKYXEZ-UHFFFAOYSA-N
XLogP4.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.89
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'}

Analyze N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethyl-N-(4-ethyl-3-nitrophenyl)cycloheptan-1-amine
CID 65083573
1-ethyl-N-(4-fluoro-3-nitrophenyl)piperidin-4-amine
CID 43719257
2-fluoro-5-nitro-N-(4-propylcyclohexyl)aniline
CID 43719007
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
N-(4-fluoro-3-nitrophenyl)thian-4-amine
CID 43719372
N-(2-methyl-3-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086869
N-(2-methyl-4-nitrophenyl)-4-propylcycloheptan-1-amine
CID 65086964
N-(3-bromo-4-methylphenyl)-4-propylcycloheptan-1-amine
CID 65091284
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
N-(4-fluoro-3-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43719255
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
3-cyclopentyl-N-(4-fluoro-3-nitrophenyl)propanamide
CID 874154

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine (CID 65086819) is N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine is CCCC1CCCC(Nc2ccc(F)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine?
The InChIKey is BPJSCNGPVKYXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-2-4-12-5-3-6-13(8-7-12)18-14-9-10-15(17)16(11-14)19(20)21/h9-13,18H,2-8H2,1H3.
What are the key properties of N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine?
N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine has a molecular weight of 294.37 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-4-propylcycloheptan-1-amine is sourced from PubChem (CID 65086819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).