1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine

C12H14F3N3O2 — CID 115301528

IUPAC1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-8(3-4-11(9)18(19)20)17-6-10(16)7-1-2-7/h3-5,7,10,17H,1-2,6,16H2
InChIKeyJFIASPZLVCCBSY-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.76
Rot. Bonds5

About 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine

1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine (PubChem CID 115301528) has the molecular formula C12H14F3N3O2 and a molecular weight of 289.26 g/mol. Its IUPAC name is 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound Name1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
PubChem CID115301528
Molecular FormulaC12H14F3N3O2
Molecular Weight289.26 g/mol
Exact Mass289.10
IUPAC Name1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine
SMILESNC(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1
InChIInChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-8(3-4-11(9)18(19)20)17-6-10(16)7-1-2-7/h3-5,7,10,17H,1-2,6,16H2
InChIKeyJFIASPZLVCCBSY-UHFFFAOYSA-N
XLogP2.76
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.76
H-Bond Donors ≤ 52
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

N-(cyclopropylmethyl)-4-nitro-3-(trifluoromethyl)aniline
CID 11391299
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785
(2S)-2-hydroxy-3-[4-nitro-3-(trifluoromethyl)anilino]propanoic acid
CID 126600561
4-nitro-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)aniline
CID 43448258
3-methyl-4-[4-nitro-3-(trifluoromethyl)anilino]butan-1-ol
CID 66107941
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
2-[4-nitro-3-(trifluoromethyl)anilino]ethanesulfonamide
CID 43552389
1-(1-methylpyrazol-4-yl)-2-[4-nitro-3-(trifluoromethyl)anilino]ethanol
CID 71925169
1-[2-[4-nitro-3-(trifluoromethyl)anilino]ethylamino]propan-2-ol
CID 104594276
4-nitro-N-(pyrrolidin-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 62539886
4-nitro-N-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 60658945
4-nitro-N-(pyrrolidin-3-ylmethyl)-3-(trifluoromethyl)aniline
CID 80563784

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The IUPAC name of 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine (CID 115301528) is 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine.
What is the SMILES notation for 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The canonical SMILES for 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine is NC(CNc1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
The InChIKey is JFIASPZLVCCBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O2/c13-12(14,15)9-5-8(3-4-11(9)18(19)20)17-6-10(16)7-1-2-7/h3-5,7,10,17H,1-2,6,16H2.
What are the key properties of 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine?
1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine has a molecular weight of 289.26 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N'-[4-nitro-3-(trifluoromethyl)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 115301528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).