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

C13H17F3N2O3 — CID 115518854

IUPAC5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-21-12-5-4-11(18(19)20)8-10(12)9-17-7-3-2-6-13(14,15)16/h4-5,8,17H,2-3,6-7,9H2,1H3
InChIKeyIIKFGGTYMRUCNB-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.43
Rot. Bonds8

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

5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine (PubChem CID 115518854) has the molecular formula C13H17F3N2O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine.

Molecular Properties

Compound Name5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
PubChem CID115518854
Molecular FormulaC13H17F3N2O3
Molecular Weight306.28 g/mol
Exact Mass306.12
IUPAC Name5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCCC(F)(F)F
InChIInChI=1S/C13H17F3N2O3/c1-21-12-5-4-11(18(19)20)8-10(12)9-17-7-3-2-6-13(14,15)16/h4-5,8,17H,2-3,6-7,9H2,1H3
InChIKeyIIKFGGTYMRUCNB-UHFFFAOYSA-N
XLogP3.43
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.43
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

4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
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
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340
2-but-3-enoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 106401992

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine?
The IUPAC name of 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine (CID 115518854) is 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine.
What is the SMILES notation for 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine?
The canonical SMILES for 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine is COc1ccc([N+](=O)[O-])cc1CNCCCCC(F)(F)F.
What is the InChIKey of 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine?
The InChIKey is IIKFGGTYMRUCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O3/c1-21-12-5-4-11(18(19)20)8-10(12)9-17-7-3-2-6-13(14,15)16/h4-5,8,17H,2-3,6-7,9H2,1H3.
What are the key properties of 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine?
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine has a molecular weight of 306.28 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine is sourced from PubChem (CID 115518854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).