(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine

C16H17FN2O2 — CID 81348173

IUPAC(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11(13-7-9-14(17)10-8-13)18-12(2)15-5-3-4-6-16(15)19(20)21/h3-12,18H,1-2H3/t11-,12?/m0/s1
InChIKeyOEKQTOUKUGQPAI-PXYINDEMSA-N
MW288.32 g/mol
LogP4.15
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine

(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine (PubChem CID 81348173) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
PubChem CID81348173
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
SMILESCC(N[C@@H](C)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11(13-7-9-14(17)10-8-13)18-12(2)15-5-3-4-6-16(15)19(20)21/h3-12,18H,1-2H3/t11-,12?/m0/s1
InChIKeyOEKQTOUKUGQPAI-PXYINDEMSA-N
XLogP4.15
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 54.15
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

(1R)-1-(4-chlorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81349871
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
(1R)-1-(3-bromophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine
CID 81381241
2-[1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]ethyl]phenol
CID 81347161
1-(2-nitrophenyl)-N-(1-thiophen-2-ylethyl)ethanamine
CID 43147647
(1S)-N-[1-(2-bromophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81347768
(1R)-N-[1-(2-chlorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81350627
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
(1R)-N-[1-(4-fluorophenyl)ethyl]-1-phenylethanamine
CID 78956090
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(2-chlorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297355
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine (CID 81348173) is (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine is CC(N[C@@H](C)c1ccc(F)cc1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine?
The InChIKey is OEKQTOUKUGQPAI-PXYINDEMSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11(13-7-9-14(17)10-8-13)18-12(2)15-5-3-4-6-16(15)19(20)21/h3-12,18H,1-2H3/t11-,12?/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine?
(1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine has a molecular weight of 288.32 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-N-[1-(2-nitrophenyl)ethyl]ethanamine is sourced from PubChem (CID 81348173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).