4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine

C15H23F2N — CID 113329285

IUPAC4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cccc(C(F)F)c1
InChIInChI=1S/C15H23F2N/c1-12(2)11-18-9-4-3-6-13-7-5-8-14(10-13)15(16)17/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3
InChIKeyNXIKUIAGXJWHLS-UHFFFAOYSA-N
MW255.35 g/mol
LogP4.19
Rot. Bonds8

About 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine

4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine (PubChem CID 113329285) has the molecular formula C15H23F2N and a molecular weight of 255.35 g/mol. Its IUPAC name is 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine.

Molecular Properties

Compound Name4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine
PubChem CID113329285
Molecular FormulaC15H23F2N
Molecular Weight255.35 g/mol
Exact Mass255.18
IUPAC Name4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine
SMILESCC(C)CNCCCCc1cccc(C(F)F)c1
InChIInChI=1S/C15H23F2N/c1-12(2)11-18-9-4-3-6-13-7-5-8-14(10-13)15(16)17/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3
InChIKeyNXIKUIAGXJWHLS-UHFFFAOYSA-N
XLogP4.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.35
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine?
The IUPAC name of 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine (CID 113329285) is 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine.
What is the SMILES notation for 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine?
The canonical SMILES for 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine is CC(C)CNCCCCc1cccc(C(F)F)c1.
What is the InChIKey of 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine?
The InChIKey is NXIKUIAGXJWHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N/c1-12(2)11-18-9-4-3-6-13-7-5-8-14(10-13)15(16)17/h5,7-8,10,12,15,18H,3-4,6,9,11H2,1-2H3.
What are the key properties of 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine?
4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine has a molecular weight of 255.35 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethyl)phenyl]-N-(2-methylpropyl)butan-1-amine is sourced from PubChem (CID 113329285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).