1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine

C12H15F3N2O2 — CID 63196886

IUPAC1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCCCC(N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-2-3-9(16)6-8-4-5-11(17(18)19)10(7-8)12(13,14)15/h4-5,7,9H,2-3,6,16H2,1H3
InChIKeyCRMKKDYAZYXELN-UHFFFAOYSA-N
MW276.26 g/mol
LogP3.28
Rot. Bonds5

About 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine

1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine (PubChem CID 63196886) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine.

Molecular Properties

Compound Name1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
PubChem CID63196886
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine
SMILESCCCC(N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O2/c1-2-3-9(16)6-8-4-5-11(17(18)19)10(7-8)12(13,14)15/h4-5,7,9H,2-3,6,16H2,1H3
InChIKeyCRMKKDYAZYXELN-UHFFFAOYSA-N
XLogP3.28
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 53.28
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

4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
methyl (2S)-2-amino-3-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 171238295
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
1-cyclopropyl-N-ethyl-2-[4-nitro-3-(trifluoromethyl)phenyl]ethanamine
CID 63355110
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
4-methyl-1-nitro-2-(trifluoromethyl)benzene
CID 13455432
1-(3-fluoro-5-nitrophenyl)pentan-2-amine
CID 112649483
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
4-(1-methoxyethoxymethyl)-1-nitro-2-(trifluoromethyl)benzene;4-nitro-3-(trifluoromethyl)phenol
CID 87525679
3-[4-nitro-3-(trifluoromethyl)anilino]pentan-1-ol
CID 115671787
2-methyl-1-N-[4-nitro-3-(trifluoromethyl)phenyl]propane-1,2-diamine
CID 115303785

Frequently Asked Questions

What is the IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine?
The IUPAC name of 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine (CID 63196886) is 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine.
What is the SMILES notation for 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine?
The canonical SMILES for 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine is CCCC(N)Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine?
The InChIKey is CRMKKDYAZYXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-2-3-9(16)6-8-4-5-11(17(18)19)10(7-8)12(13,14)15/h4-5,7,9H,2-3,6,16H2,1H3.
What are the key properties of 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine?
1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine has a molecular weight of 276.26 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-nitro-3-(trifluoromethyl)phenyl]pentan-2-amine is sourced from PubChem (CID 63196886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).