[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine

C9H9F3N2O3 — CID 171019086

IUPAC[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
SMILESCOc1cc([N+](=O)[O-])c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O3/c1-17-5-2-7(9(10,11)12)6(4-13)8(3-5)14(15)16/h2-3H,4,13H2,1H3
InChIKeyDQUSHSVOTGAQJL-UHFFFAOYSA-N
MW250.18 g/mol
LogP2.08
Rot. Bonds3

About [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine

[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine (PubChem CID 171019086) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
PubChem CID171019086
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Name[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
SMILESCOc1cc([N+](=O)[O-])c(CN)c(C(F)(F)F)c1
InChIInChI=1S/C9H9F3N2O3/c1-17-5-2-7(9(10,11)12)6(4-13)8(3-5)14(15)16/h2-3H,4,13H2,1H3
InChIKeyDQUSHSVOTGAQJL-UHFFFAOYSA-N
XLogP2.08
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 52.08
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

[2-chloro-4-methoxy-6-(trifluoromethyl)phenyl]methanamine
CID 171021002
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
2-(2-chloro-4-methoxy-6-nitrophenyl)acetic acid
CID 171002728
[5-methoxy-2,3-bis(trifluoromethyl)phenyl]methanamine
CID 134617609
1-[5-methoxy-3-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171026031
2-fluoro-1,5-dimethoxy-3-nitrobenzene
CID 15324514
methyl 2-(2-amino-4-methoxy-6-nitrophenyl)acetate
CID 171030688
2-methyl-1-[4-nitro-3-(trifluoromethyl)phenoxy]propan-2-amine
CID 64536993
2-fluoro-5-methoxy-1-methyl-3-nitrobenzene
CID 118816436
2-(aminomethyl)-3-nitro-5-(trifluoromethyl)benzonitrile
CID 171024812
[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
CID 171015761
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine (CID 171019086) is [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine is COc1cc([N+](=O)[O-])c(CN)c(C(F)(F)F)c1.
What is the InChIKey of [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine?
The InChIKey is DQUSHSVOTGAQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-17-5-2-7(9(10,11)12)6(4-13)8(3-5)14(15)16/h2-3H,4,13H2,1H3.
What are the key properties of [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine?
[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine has a molecular weight of 250.18 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171019086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).