(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine

C16H15F3N2O4 — CID 66510504

IUPAC(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCOc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-24-14-8-11(15(20)16(17,18)19)4-7-13(14)25-9-10-2-5-12(6-3-10)21(22)23/h2-8,15H,9,20H2,1H3/t15-/m0/s1
InChIKeyZSJNSHXHYIOOGN-HNNXBMFYSA-N
MW356.30 g/mol
LogP3.74
Rot. Bonds6

About (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine

(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine (PubChem CID 66510504) has the molecular formula C16H15F3N2O4 and a molecular weight of 356.30 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
PubChem CID66510504
Molecular FormulaC16H15F3N2O4
Molecular Weight356.30 g/mol
Exact Mass356.10
IUPAC Name(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine
SMILESCOc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15F3N2O4/c1-24-14-8-11(15(20)16(17,18)19)4-7-13(14)25-9-10-2-5-12(6-3-10)21(22)23/h2-8,15H,9,20H2,1H3/t15-/m0/s1
InChIKeyZSJNSHXHYIOOGN-HNNXBMFYSA-N
XLogP3.74
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanamine
CID 66512512
(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66512660
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171243156
(NE)-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]hydroxylamine
CID 6898086
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126141319
N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-methylaniline
CID 126128630
2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-4,5-dihydro-1H-imidazole
CID 82240282
4-ethoxy-N-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121890
(3,4-dimethoxyphenyl)-(4-nitrophenyl)methanol
CID 91678450
5-[(2-methoxy-4-nitrophenoxy)methyl]-2-methylpyridine
CID 162519959

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The IUPAC name of (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine (CID 66510504) is (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine is COc1cc([C@H](N)C(F)(F)F)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
The InChIKey is ZSJNSHXHYIOOGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15F3N2O4/c1-24-14-8-11(15(20)16(17,18)19)4-7-13(14)25-9-10-2-5-12(6-3-10)21(22)23/h2-8,15H,9,20H2,1H3/t15-/m0/s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine?
(1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine has a molecular weight of 356.30 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]ethanamine is sourced from PubChem (CID 66510504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).