N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine

C12H13F5N2O2 — CID 115517478

IUPACN-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCCC(F)(F)F)c(F)cc1F
InChIInChI=1S/C12H13F5N2O2/c13-9-6-10(14)11(19(20)21)5-8(9)7-18-4-2-1-3-12(15,16)17/h5-6,18H,1-4,7H2
InChIKeyBYZXFLLSKZVZKL-UHFFFAOYSA-N
MW312.24 g/mol
LogP3.70
Rot. Bonds7

About N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine

N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 115517478) has the molecular formula C12H13F5N2O2 and a molecular weight of 312.24 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID115517478
Molecular FormulaC12H13F5N2O2
Molecular Weight312.24 g/mol
Exact Mass312.09
IUPAC NameN-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESO=[N+]([O-])c1cc(CNCCCCC(F)(F)F)c(F)cc1F
InChIInChI=1S/C12H13F5N2O2/c13-9-6-10(14)11(19(20)21)5-8(9)7-18-4-2-1-3-12(15,16)17/h5-6,18H,1-4,7H2
InChIKeyBYZXFLLSKZVZKL-UHFFFAOYSA-N
XLogP3.70
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.24
LogP ≤ 53.70
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
4-[(2,4-difluoro-5-nitrophenyl)methylamino]butanoic acid
CID 54920866
N-[(5-chloro-2-nitrophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79039573
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
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-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615391
N-[(2,4-difluoro-5-nitrophenyl)methyl]-2-(oxolan-2-yl)ethanamine
CID 61040207
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
1-[(2,4-difluoro-5-nitrophenyl)methylamino]-4,4-dimethylpentan-2-ol
CID 107151481
2-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43763132

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine (CID 115517478) is N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine is O=[N+]([O-])c1cc(CNCCCCC(F)(F)F)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is BYZXFLLSKZVZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O2/c13-9-6-10(14)11(19(20)21)5-8(9)7-18-4-2-1-3-12(15,16)17/h5-6,18H,1-4,7H2.
What are the key properties of N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 312.24 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 115517478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).