1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine

C16H15F3N2O3 — CID 170864800

IUPAC1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O3/c1-10(20)7-11-3-2-4-13(8-11)24-15-6-5-12(16(17,18)19)9-14(15)21(22)23/h2-6,8-10H,7,20H2,1H3
InChIKeyIWBHNQNZWFBIJU-UHFFFAOYSA-N
MW340.30 g/mol
LogP4.30
Rot. Bonds5

About 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine

1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine (PubChem CID 170864800) has the molecular formula C16H15F3N2O3 and a molecular weight of 340.30 g/mol. Its IUPAC name is 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
PubChem CID170864800
Molecular FormulaC16H15F3N2O3
Molecular Weight340.30 g/mol
Exact Mass340.10
IUPAC Name1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine
SMILESCC(N)Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15F3N2O3/c1-10(20)7-11-3-2-4-13(8-11)24-15-6-5-12(16(17,18)19)9-14(15)21(22)23/h2-6,8-10H,7,20H2,1H3
InChIKeyIWBHNQNZWFBIJU-UHFFFAOYSA-N
XLogP4.30
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
(2R)-1-[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propan-2-amine
CID 56989773
3-methyl-N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126125432
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
N-[[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methyl]aniline
CID 126117622
[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]urea
CID 56726663
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126084114
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-N-(4-phenoxyphenyl)methanimine
CID 126217266
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895
carbonic acid;(2R)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 118040884
9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126099335

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine (CID 170864800) is 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine is CC(N)Cc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1.
What is the InChIKey of 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine?
The InChIKey is IWBHNQNZWFBIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O3/c1-10(20)7-11-3-2-4-13(8-11)24-15-6-5-12(16(17,18)19)9-14(15)21(22)23/h2-6,8-10H,7,20H2,1H3.
What are the key properties of 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine?
1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine has a molecular weight of 340.30 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]propan-2-amine is sourced from PubChem (CID 170864800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).