N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

C16H16F6N4O2 — CID 164983746

IUPACN-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCNc1cc(C(F)(F)F)ccc1N.CNc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F3N2O2.C8H9F3N2/c1-12-6-4-5(8(9,10)11)2-3-7(6)13(14)15;1-13-7-4-5(8(9,10)11)2-3-6(7)12/h2-4,12H,1H3;2-4,13H,12H2,1H3
InChIKeyFVZSZQQOMVJZJN-UHFFFAOYSA-N
MW410.32 g/mol
LogP4.98
Rot. Bonds3

About N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine

N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 164983746) has the molecular formula C16H16F6N4O2 and a molecular weight of 410.32 g/mol. Its IUPAC name is N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound NameN-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID164983746
Molecular FormulaC16H16F6N4O2
Molecular Weight410.32 g/mol
Exact Mass410.12
IUPAC NameN-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCNc1cc(C(F)(F)F)ccc1N.CNc1cc(C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C8H7F3N2O2.C8H9F3N2/c1-12-6-4-5(8(9,10)11)2-3-7(6)13(14)15;1-13-7-4-5(8(9,10)11)2-3-6(7)12/h2-4,12H,1H3;2-4,13H,12H2,1H3
InChIKeyFVZSZQQOMVJZJN-UHFFFAOYSA-N
XLogP4.98
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.32
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine
CID 11506603
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
ethyl 2-[2-nitro-5-(trifluoromethyl)anilino]-2-oxoacetate
CID 19990445
4-bromo-N-[2-nitro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 174931196
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-(1-methylcyclopropyl)-2-nitro-4-(trifluoromethyl)aniline
CID 113485572
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
N-[2-nitro-5-(trifluoromethyl)phenyl]imidazol-1-amine
CID 175234371
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
5-bromo-N-methyl-2-nitro-4-(trifluoromethyl)aniline
CID 170917565
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine (CID 164983746) is N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine is CNc1cc(C(F)(F)F)ccc1N.CNc1cc(C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is FVZSZQQOMVJZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O2.C8H9F3N2/c1-12-6-4-5(8(9,10)11)2-3-7(6)13(14)15;1-13-7-4-5(8(9,10)11)2-3-6(7)12/h2-4,12H,1H3;2-4,13H,12H2,1H3.
What are the key properties of N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine?
N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 410.32 g/mol, XLogP of 4.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-nitro-5-(trifluoromethyl)aniline;2-N-methyl-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 164983746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).