[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine

C8H6F4N2O2 — CID 171015761

IUPAC[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc([N+](=O)[O-])c(F)cc1C(F)(F)F
InChIInChI=1S/C8H6F4N2O2/c9-6-2-5(8(10,11)12)4(3-13)1-7(6)14(15)16/h1-2H,3,13H2
InChIKeyJKJZCMSMTKPDAZ-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.21
Rot. Bonds2

About [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine

[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine (PubChem CID 171015761) has the molecular formula C8H6F4N2O2 and a molecular weight of 238.14 g/mol. Its IUPAC name is [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
PubChem CID171015761
Molecular FormulaC8H6F4N2O2
Molecular Weight238.14 g/mol
Exact Mass238.04
IUPAC Name[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine
SMILESNCc1cc([N+](=O)[O-])c(F)cc1C(F)(F)F
InChIInChI=1S/C8H6F4N2O2/c9-6-2-5(8(10,11)12)4(3-13)1-7(6)14(15)16/h1-2H,3,13H2
InChIKeyJKJZCMSMTKPDAZ-UHFFFAOYSA-N
XLogP2.21
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.21
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-5-nitro-2-(trifluoromethyl)aniline
CID 131316760
[4-bromo-2-nitro-5-(trifluoromethyl)phenyl]methanamine
CID 171011832
1-fluoro-2-methyl-4-nitro-5-(trifluoromethyl)benzene
CID 134615299
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
[5-(aminomethyl)-2-fluoro-4-(trifluoromethyl)phenyl]methanol
CID 142503568
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
2-fluoro-5-nitro-4-(trifluoromethyl)benzaldehyde
CID 171015249
[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
CID 171019086
2-[4-fluoro-2-nitro-6-(trifluoromethyl)phenyl]acetamide
CID 91316298
2,4-difluoro-5-nitrobenzenethiol
CID 90220196

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine (CID 171015761) is [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine is NCc1cc([N+](=O)[O-])c(F)cc1C(F)(F)F.
What is the InChIKey of [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine?
The InChIKey is JKJZCMSMTKPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F4N2O2/c9-6-2-5(8(10,11)12)4(3-13)1-7(6)14(15)16/h1-2H,3,13H2.
What are the key properties of [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine?
[4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine has a molecular weight of 238.14 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-nitro-2-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 171015761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).