4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline

C9H8F3IN2O3 — CID 166102310

IUPAC4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline
SMILESCNc1cc(C(F)(F)F)c(I)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F3IN2O3/c1-14-5-3-4(9(10,11)12)6(13)8(18-2)7(5)15(16)17/h3,14H,1-2H3
InChIKeyVNFDVHCFSKFRLE-UHFFFAOYSA-N
MW376.07 g/mol
LogP3.27
Rot. Bonds3

About 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline

4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline (PubChem CID 166102310) has the molecular formula C9H8F3IN2O3 and a molecular weight of 376.07 g/mol. Its IUPAC name is 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline
PubChem CID166102310
Molecular FormulaC9H8F3IN2O3
Molecular Weight376.07 g/mol
Exact Mass375.95
IUPAC Name4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline
SMILESCNc1cc(C(F)(F)F)c(I)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C9H8F3IN2O3/c1-14-5-3-4(9(10,11)12)6(13)8(18-2)7(5)15(16)17/h3,14H,1-2H3
InChIKeyVNFDVHCFSKFRLE-UHFFFAOYSA-N
XLogP3.27
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2,6-dinitro-N-propan-2-yl-4-(trifluoromethyl)aniline
CID 154202505
5-tert-butyl-2-methoxy-N-methyl-3-nitroaniline
CID 172680063
[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
CID 171019086
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55642691
2-(difluoromethyl)-3-methoxy-4-nitro-6-(trifluoromethyl)pyridine
CID 118842821
2-bromo-1-methoxy-3-nitro-4-(trifluoromethyl)benzene
CID 171000238
2-methoxy-4-(3-methoxy-2,4,6-trinitrophenyl)-1,3,5-trinitrobenzene
CID 14927168
6-(difluoromethyl)-3-methoxy-2-nitro-4-(trifluoromethyl)pyridine
CID 133099440
3-iodo-2-nitro-N-phenyl-4-(trifluoromethyl)aniline
CID 22070727
N-(4-bromo-6-iodo-3-methoxy-2-nitrophenyl)formamide
CID 168651555

Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline?
The IUPAC name of 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline (CID 166102310) is 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline.
What is the SMILES notation for 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline?
The canonical SMILES for 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline is CNc1cc(C(F)(F)F)c(I)c(OC)c1[N+](=O)[O-].
What is the InChIKey of 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline?
The InChIKey is VNFDVHCFSKFRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3IN2O3/c1-14-5-3-4(9(10,11)12)6(13)8(18-2)7(5)15(16)17/h3,14H,1-2H3.
What are the key properties of 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline?
4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline has a molecular weight of 376.07 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-methoxy-N-methyl-2-nitro-5-(trifluoromethyl)aniline is sourced from PubChem (CID 166102310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).