2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine

C16H25F2N — CID 105408024

IUPAC2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(Cc1cc(F)cc(F)c1)CC(C)C
InChIInChI=1S/C16H25F2N/c1-4-5-19-11-14(6-12(2)3)7-13-8-15(17)10-16(18)9-13/h8-10,12,14,19H,4-7,11H2,1-3H3
InChIKeyQVBOWUJHTGGIQF-UHFFFAOYSA-N
MW269.38 g/mol
LogP4.17
Rot. Bonds8

About 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine

2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine (PubChem CID 105408024) has the molecular formula C16H25F2N and a molecular weight of 269.38 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
PubChem CID105408024
Molecular FormulaC16H25F2N
Molecular Weight269.38 g/mol
Exact Mass269.20
IUPAC Name2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine
SMILESCCCNCC(Cc1cc(F)cc(F)c1)CC(C)C
InChIInChI=1S/C16H25F2N/c1-4-5-19-11-14(6-12(2)3)7-13-8-15(17)10-16(18)9-13/h8-10,12,14,19H,4-7,11H2,1-3H3
InChIKeyQVBOWUJHTGGIQF-UHFFFAOYSA-N
XLogP4.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.38
LogP ≤ 54.17
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 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine (CID 105408024) is 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine is CCCNCC(Cc1cc(F)cc(F)c1)CC(C)C.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
The InChIKey is QVBOWUJHTGGIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2N/c1-4-5-19-11-14(6-12(2)3)7-13-8-15(17)10-16(18)9-13/h8-10,12,14,19H,4-7,11H2,1-3H3.
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine?
2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine has a molecular weight of 269.38 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-4-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 105408024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).