[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine

C13H19F2NO — CID 81294772

IUPAC[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)4-3-5-17-13-11(14)6-10(8-16)7-12(13)15/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyVELVMVIMRPEKIR-UHFFFAOYSA-N
MW243.30 g/mol
LogP3.24
Rot. Bonds6

About [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine

[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine (PubChem CID 81294772) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
PubChem CID81294772
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
SMILESCC(C)CCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)4-3-5-17-13-11(14)6-10(8-16)7-12(13)15/h6-7,9H,3-5,8,16H2,1-2H3
InChIKeyVELVMVIMRPEKIR-UHFFFAOYSA-N
XLogP3.24
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-(2-methylpropoxy)phenyl]methanamine
CID 79886822
3,5-difluoro-4-(4-methylpentoxy)aniline
CID 61016685
[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
CID 104647126
6-[4-(aminomethyl)-2,6-difluorophenoxy]hexan-1-ol
CID 107702733
(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
CID 104805321
[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
CID 102814559
2-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethoxy]ethanol
CID 79887012
[4-fluoro-3-(4-methylpentoxymethyl)phenyl]methanamine
CID 28996219
3-[4-(aminomethyl)-2,6-difluorophenoxy]-2-methylpropanamide
CID 79886481
1,3-difluoro-2-(3-methylbutoxy)-5-methylsulfanylbenzene
CID 91655653
N-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739697
2-[4-(aminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79886402

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine?
The IUPAC name of [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine (CID 81294772) is [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine.
What is the SMILES notation for [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine?
The canonical SMILES for [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine is CC(C)CCCOc1c(F)cc(CN)cc1F.
What is the InChIKey of [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine?
The InChIKey is VELVMVIMRPEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(2)4-3-5-17-13-11(14)6-10(8-16)7-12(13)15/h6-7,9H,3-5,8,16H2,1-2H3.
What are the key properties of [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine?
[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine has a molecular weight of 243.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine is sourced from PubChem (CID 81294772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).