N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine

C12H16F3N3O2 — CID 62665379

IUPACN-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-8(2)16-5-6-17-11-4-3-9(18(19)20)7-10(11)12(13,14)15/h3-4,7-8,16-17H,5-6H2,1-2H3
InChIKeyQJNLFXZCRSCLNI-UHFFFAOYSA-N
MW291.27 g/mol
LogP3.02
Rot. Bonds6

About N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine

N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine (PubChem CID 62665379) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
PubChem CID62665379
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC NameN-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine
SMILESCC(C)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2/c1-8(2)16-5-6-17-11-4-3-9(18(19)20)7-10(11)12(13,14)15/h3-4,7-8,16-17H,5-6H2,1-2H3
InChIKeyQJNLFXZCRSCLNI-UHFFFAOYSA-N
XLogP3.02
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
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CID 63227270
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
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N-(2-methylsulfonylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 60925778
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660
N-methyl-2-[4-nitro-2-(trifluoromethyl)anilino]ethanesulfonamide
CID 106337802
N-(2-ethylsulfinylethyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115631429
N-(4-methylsulfanylbutyl)-4-nitro-2-(trifluoromethyl)aniline
CID 115637419
2-[4-nitro-2-(trifluoromethyl)anilino]acetamide
CID 54935573
2-[4-nitro-2-(trifluoromethyl)anilino]propanamide
CID 54935716
N-[(1-methoxycyclobutyl)methyl]-4-nitro-2-(trifluoromethyl)aniline
CID 103989738
(2R)-2-chloro-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 7063301

Frequently Asked Questions

What is the IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine?
The IUPAC name of N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine (CID 62665379) is N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine.
What is the SMILES notation for N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine?
The canonical SMILES for N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine is CC(C)NCCNc1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine?
The InChIKey is QJNLFXZCRSCLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8(2)16-5-6-17-11-4-3-9(18(19)20)7-10(11)12(13,14)15/h3-4,7-8,16-17H,5-6H2,1-2H3.
What are the key properties of N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine?
N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine has a molecular weight of 291.27 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-nitro-2-(trifluoromethyl)phenyl]-N'-propan-2-ylethane-1,2-diamine is sourced from PubChem (CID 62665379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).