4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine

C12H15F3N2O3 — CID 115518236

IUPAC4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCC(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-20-11-4-3-10(17(18)19)7-9(11)8-16-6-2-5-12(13,14)15/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyUTEKMXNATIKITM-UHFFFAOYSA-N
MW292.26 g/mol
LogP3.04
Rot. Bonds7

About 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine (PubChem CID 115518236) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
PubChem CID115518236
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCC(F)(F)F
InChIInChI=1S/C12H15F3N2O3/c1-20-11-4-3-10(17(18)19)7-9(11)8-16-6-2-5-12(13,14)15/h3-4,7,16H,2,5-6,8H2,1H3
InChIKeyUTEKMXNATIKITM-UHFFFAOYSA-N
XLogP3.04
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
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

5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2-methoxy-5-nitrophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43212568
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine (CID 115518236) is 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine is COc1ccc([N+](=O)[O-])cc1CNCCCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine?
The InChIKey is UTEKMXNATIKITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-20-11-4-3-10(17(18)19)7-9(11)8-16-6-2-5-12(13,14)15/h3-4,7,16H,2,5-6,8H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine has a molecular weight of 292.26 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine is sourced from PubChem (CID 115518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).