3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine

C14H20F2N2O2 — CID 63734653

IUPAC3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H20F2N2O2/c1-4-7-17-10(3)9(2)12-6-5-11(18(19)20)8-13(12)14(15)16/h5-6,8-10,14,17H,4,7H2,1-3H3
InChIKeyVPMHJCGRWYIUSU-UHFFFAOYSA-N
MW286.32 g/mol
LogP4.02
Rot. Bonds7

About 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine

3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine (PubChem CID 63734653) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine.

Molecular Properties

Compound Name3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine
PubChem CID63734653
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine
SMILESCCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1C(F)F
InChIInChI=1S/C14H20F2N2O2/c1-4-7-17-10(3)9(2)12-6-5-11(18(19)20)8-13(12)14(15)16/h5-6,8-10,14,17H,4,7H2,1-3H3
InChIKeyVPMHJCGRWYIUSU-UHFFFAOYSA-N
XLogP4.02
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 54.02
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-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine?
The IUPAC name of 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine (CID 63734653) is 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine.
What is the SMILES notation for 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine?
The canonical SMILES for 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine is CCCNC(C)C(C)c1ccc([N+](=O)[O-])cc1C(F)F.
What is the InChIKey of 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine?
The InChIKey is VPMHJCGRWYIUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-4-7-17-10(3)9(2)12-6-5-11(18(19)20)8-13(12)14(15)16/h5-6,8-10,14,17H,4,7H2,1-3H3.
What are the key properties of 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine?
3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine has a molecular weight of 286.32 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethyl)-4-nitrophenyl]-N-propylbutan-2-amine is sourced from PubChem (CID 63734653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).