N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine

C11H12ClF3N2O2 — CID 79039573

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCCCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c12-9-2-3-10(17(18)19)8(6-9)7-16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5,7H2
InChIKeyLJYMIAANALIOGZ-UHFFFAOYSA-N
MW296.68 g/mol
LogP3.68
Rot. Bonds6

About N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine

N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine (PubChem CID 79039573) has the molecular formula C11H12ClF3N2O2 and a molecular weight of 296.68 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
PubChem CID79039573
Molecular FormulaC11H12ClF3N2O2
Molecular Weight296.68 g/mol
Exact Mass296.05
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNCCCC(F)(F)F
InChIInChI=1S/C11H12ClF3N2O2/c12-9-2-3-10(17(18)19)8(6-9)7-16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5,7H2
InChIKeyLJYMIAANALIOGZ-UHFFFAOYSA-N
XLogP3.68
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
N-[(5-chloro-2-nitrophenyl)methyl]-3-propoxypropan-1-amine
CID 82944004
1-(5-chloro-2-nitrophenyl)-N-(2,2,2-trifluoroethoxy)methanamine
CID 82722495
N-[(5-chloro-2-nitrophenyl)methyl]-2-cyclopentylethanamine
CID 78998881
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
4,4,4-trifluoro-N-[(2-fluoro-3-nitrophenyl)methyl]butan-1-amine
CID 107349368
N-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]acetamide
CID 78998670

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine (CID 79039573) is N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine is O=[N+]([O-])c1ccc(Cl)cc1CNCCCC(F)(F)F.
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
The InChIKey is LJYMIAANALIOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2O2/c12-9-2-3-10(17(18)19)8(6-9)7-16-5-1-4-11(13,14)15/h2-3,6,16H,1,4-5,7H2.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine has a molecular weight of 296.68 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 79039573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).