4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine

C13H17F3N2O2 — CID 63197190

IUPAC4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)N
InChIInChI=1S/C13H17F3N2O2/c1-7(2)12(8(3)17)10-5-4-9(13(14,15)16)6-11(10)18(19)20/h4-8,12H,17H2,1-3H3
InChIKeyRZCPODWFIBGYCT-UHFFFAOYSA-N
MW290.29 g/mol
LogP3.70
Rot. Bonds4

About 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine

4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine (PubChem CID 63197190) has the molecular formula C13H17F3N2O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine.

Molecular Properties

Compound Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
PubChem CID63197190
Molecular FormulaC13H17F3N2O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCC(C)C(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)N
InChIInChI=1S/C13H17F3N2O2/c1-7(2)12(8(3)17)10-5-4-9(13(14,15)16)6-11(10)18(19)20/h4-8,12H,17H2,1-3H3
InChIKeyRZCPODWFIBGYCT-UHFFFAOYSA-N
XLogP3.70
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 53.70
H-Bond Donors ≤ 51
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

2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
N-ethyl-3-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-amine
CID 63199940
4-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 67601209
methyl (2S)-2-cyano-2-[2-nitro-4-(trifluoromethyl)phenyl]acetate
CID 6932515
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 142902784
1-[2-nitro-4-(trifluoromethyl)phenyl]-1-phenylpropan-2-one
CID 2754213
1-[2-nitro-4-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820839
2-(difluoromethyl)-1-nitro-4-(trifluoromethyl)benzene
CID 46311752
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
2-[2-nitro-4-(trifluoromethyl)phenoxy]propanamide
CID 82000895

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine?
The IUPAC name of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine (CID 63197190) is 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine.
What is the SMILES notation for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine?
The canonical SMILES for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine is CC(C)C(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(C)N.
What is the InChIKey of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine?
The InChIKey is RZCPODWFIBGYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2/c1-7(2)12(8(3)17)10-5-4-9(13(14,15)16)6-11(10)18(19)20/h4-8,12H,17H2,1-3H3.
What are the key properties of 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine?
4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine has a molecular weight of 290.29 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-nitro-4-(trifluoromethyl)phenyl]pentan-2-amine is sourced from PubChem (CID 63197190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).