(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

C16H21FN2O2 — CID 115400499

IUPAC(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2ccc(F)cc2[N+](=O)[O-])[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21FN2O2/c1-15(2)10-6-7-16(3,9-10)14(15)18-12-5-4-11(17)8-13(12)19(20)21/h4-5,8,10,14,18H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyXRCVTZIXBGXJIY-KDLAOUEFSA-N
MW292.35 g/mol
LogP4.36
Rot. Bonds3

About (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine

(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (PubChem CID 115400499) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound Name(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
PubChem CID115400499
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine
SMILESCC1(C)C(Nc2ccc(F)cc2[N+](=O)[O-])[C@]2(C)CC[C@H]1C2
InChIInChI=1S/C16H21FN2O2/c1-15(2)10-6-7-16(3,9-10)14(15)18-12-5-4-11(17)8-13(12)19(20)21/h4-5,8,10,14,18H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1
InChIKeyXRCVTZIXBGXJIY-KDLAOUEFSA-N
XLogP4.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.36
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

4-fluoro-2-nitro-N-(3,3,5,5-tetramethylcyclohexyl)aniline
CID 115998709
N-(4-fluoro-2-nitrophenyl)-4,4-dimethylcycloheptan-1-amine
CID 65083848
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
N-(4-fluoro-2-nitrophenyl)-1,4-dioxaspiro[4.5]decan-8-amine
CID 43685316
N-(4-fluoro-2-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-amine
CID 43599097
4-fluoro-2-nitro-N-(2-propylcyclopropyl)aniline
CID 113245630
3-nitro-N-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)benzamide
CID 2802653
1-N-(4-fluoro-2-nitrophenyl)cyclobutane-1,3-diamine
CID 43599343
N-(4-fluoro-2-nitrophenyl)-2-methylpiperidin-3-amine
CID 114695569
2-(4-fluoro-2-nitrophenyl)-1,1-dimethylhydrazine
CID 114449270
2-fluoro-5-[[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]benzamide
CID 115400531
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The IUPAC name of (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine (CID 115400499) is (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is CC1(C)C(Nc2ccc(F)cc2[N+](=O)[O-])[C@]2(C)CC[C@H]1C2.
What is the InChIKey of (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
The InChIKey is XRCVTZIXBGXJIY-KDLAOUEFSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-15(2)10-6-7-16(3,9-10)14(15)18-12-5-4-11(17)8-13(12)19(20)21/h4-5,8,10,14,18H,6-7,9H2,1-3H3/t10-,14?,16+/m0/s1.
What are the key properties of (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine?
(1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine has a molecular weight of 292.35 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-N-(4-fluoro-2-nitrophenyl)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 115400499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).