3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine

C15H22F2N2O2 — CID 115509960

IUPAC3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1cc(F)cc(F)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-5-6-18-10(4)14(9(2)3)12-7-11(16)8-13(17)15(12)19(20)21/h7-10,14,18H,5-6H2,1-4H3
InChIKeyHKNIOYFLKROQAB-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.00
Rot. Bonds7

About 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine

3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine (PubChem CID 115509960) has the molecular formula C15H22F2N2O2 and a molecular weight of 300.35 g/mol. Its IUPAC name is 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
PubChem CID115509960
Molecular FormulaC15H22F2N2O2
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Name3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1cc(F)cc(F)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H22F2N2O2/c1-5-6-18-10(4)14(9(2)3)12-7-11(16)8-13(17)15(12)19(20)21/h7-10,14,18H,5-6H2,1-4H3
InChIKeyHKNIOYFLKROQAB-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine (CID 115509960) is 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(c1cc(F)cc(F)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The InChIKey is HKNIOYFLKROQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2O2/c1-5-6-18-10(4)14(9(2)3)12-7-11(16)8-13(17)15(12)19(20)21/h7-10,14,18H,5-6H2,1-4H3.
What are the key properties of 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine has a molecular weight of 300.35 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 115509960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).