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

C12H14BrF3N2O2 — CID 115518633

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESO=[N+]([O-])c1ccc(CNCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2/c13-11-7-10(18(19)20)4-3-9(11)8-17-6-2-1-5-12(14,15)16/h3-4,7,17H,1-2,5-6,8H2
InChIKeyDDAGHPWOFKSWAS-UHFFFAOYSA-N
MW355.15 g/mol
LogP4.18
Rot. Bonds7

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

N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine (PubChem CID 115518633) has the molecular formula C12H14BrF3N2O2 and a molecular weight of 355.15 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
PubChem CID115518633
Molecular FormulaC12H14BrF3N2O2
Molecular Weight355.15 g/mol
Exact Mass354.02
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
SMILESO=[N+]([O-])c1ccc(CNCCCCC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H14BrF3N2O2/c13-11-7-10(18(19)20)4-3-9(11)8-17-6-2-1-5-12(14,15)16/h3-4,7,17H,1-2,5-6,8H2
InChIKeyDDAGHPWOFKSWAS-UHFFFAOYSA-N
XLogP4.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.15
LogP ≤ 54.18
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-[(2-chloro-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518635
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
N-[(4-chloro-2-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518638
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(2,4-difluoro-5-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115517478
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
4-bromo-N-[(2-bromo-4-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107611194

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine (CID 115518633) is N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine is O=[N+]([O-])c1ccc(CNCCCCC(F)(F)F)c(Br)c1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
The InChIKey is DDAGHPWOFKSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O2/c13-11-7-10(18(19)20)4-3-9(11)8-17-6-2-1-5-12(14,15)16/h3-4,7,17H,1-2,5-6,8H2.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine has a molecular weight of 355.15 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine is sourced from PubChem (CID 115518633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).