1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine

C9H15F3N2O2 — CID 89035618

IUPAC1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine
SMILESCCC(C)(N(C)/C=C(\C)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-5-8(3,9(10,11)12)13(4)6-7(2)14(15)16/h6H,5H2,1-4H3/b7-6+
InChIKeySUOMKWBSZJDOKT-VOTSOKGWSA-N
MW240.22 g/mol
LogP2.79
Rot. Bonds4

About 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine

1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine (PubChem CID 89035618) has the molecular formula C9H15F3N2O2 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine
PubChem CID89035618
Molecular FormulaC9H15F3N2O2
Molecular Weight240.22 g/mol
Exact Mass240.11
IUPAC Name1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine
SMILESCCC(C)(N(C)/C=C(\C)[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C9H15F3N2O2/c1-5-8(3,9(10,11)12)13(4)6-7(2)14(15)16/h6H,5H2,1-4H3/b7-6+
InChIKeySUOMKWBSZJDOKT-VOTSOKGWSA-N
XLogP2.79
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 52.79
H-Bond Donors ≤ 50
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

(E)-4-bromo-2,4-dinitropent-2-ene
CID 139243881
2-methyl-2-[methyl-[(1E,3E)-3-methyl-2-nitrohexa-1,3-dienyl]amino]propanamide
CID 155299478
(2Z,4E)-2,4-difluoro-3-nitrohepta-2,4-diene
CID 144607728
2,3,3-trimethyl-1,1-dinitropent-1-ene
CID 88832757
(Z)-N,N-dimethyl-2-nitrobut-1-en-1-amine
CID 118006038
3,3-dimethylpentane;tris(nitric acid)
CID 173399914
2-nitro-N-propylprop-1-en-1-amine
CID 71371907
1-fluoro-1-nitroethanol
CID 19069852
2-nitrobutan-2-ol
CID 87824287
tris(nitric acid);propane-1,1,1-triol
CID 173173242
1-nitro(113C)ethane
CID 71309579
1-tert-butyl-4-(2-nitroprop-1-enyl)cyclohexane
CID 104575812

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine (CID 89035618) is 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine is CCC(C)(N(C)/C=C(\C)[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine?
The InChIKey is SUOMKWBSZJDOKT-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15F3N2O2/c1-5-8(3,9(10,11)12)13(4)6-7(2)14(15)16/h6H,5H2,1-4H3/b7-6+.
What are the key properties of 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine?
1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine has a molecular weight of 240.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N,2-dimethyl-N-[(E)-2-nitroprop-1-enyl]butan-2-amine is sourced from PubChem (CID 89035618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).