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

C12H17F2NO2 — CID 104647126

IUPAC[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
SMILESCOCCCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2NO2/c1-16-4-2-3-5-17-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8,15H2,1H3
InChIKeyWMOGOVAQIRBMKJ-UHFFFAOYSA-N
MW245.27 g/mol
LogP2.23
Rot. Bonds7

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

[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine (PubChem CID 104647126) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
PubChem CID104647126
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC Name[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine
SMILESCOCCCCOc1c(F)cc(CN)cc1F
InChIInChI=1S/C12H17F2NO2/c1-16-4-2-3-5-17-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8,15H2,1H3
InChIKeyWMOGOVAQIRBMKJ-UHFFFAOYSA-N
XLogP2.23
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(aminomethyl)-2,6-difluorophenoxy]hexan-1-ol
CID 107702733
[3,5-difluoro-4-(4-methylpentoxy)phenyl]methanamine
CID 81294772
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966
[3,5-difluoro-4-(2-methylpropoxy)phenyl]methanamine
CID 79886822
(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
CID 104805321
2-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethoxy]ethanol
CID 79887012
(3-fluoro-5-iodo-4-methoxyphenyl)methanamine
CID 171010748
N-[2-[4-(aminomethyl)-2,6-difluorophenoxy]ethyl]-N-methylcyclopropanamine
CID 102739697
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
[3,5-difluoro-4-(2-methoxyethylsulfanyl)phenyl]methanamine
CID 63808183
1-[3,5-difluoro-4-(2-methoxyethoxy)phenyl]butan-2-amine
CID 79888080
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine?
The IUPAC name of [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine (CID 104647126) is [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine.
What is the SMILES notation for [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine?
The canonical SMILES for [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine is COCCCCOc1c(F)cc(CN)cc1F.
What is the InChIKey of [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine?
The InChIKey is WMOGOVAQIRBMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-16-4-2-3-5-17-12-10(13)6-9(8-15)7-11(12)14/h6-7H,2-5,8,15H2,1H3.
What are the key properties of [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine?
[3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine has a molecular weight of 245.27 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(4-methoxybutoxy)phenyl]methanamine is sourced from PubChem (CID 104647126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).