(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine

C15H24FNO — CID 114209341

IUPAC(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCCC(C)(C)C)cc1F
InChIInChI=1S/C15H24FNO/c1-11(17)13-7-6-12(10-14(13)16)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3/t11-/m1/s1
InChIKeyXMOMCDLGVANPDP-LLVKDONJSA-N
MW253.36 g/mol
LogP4.05
Rot. Bonds5

About (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine

(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine (PubChem CID 114209341) has the molecular formula C15H24FNO and a molecular weight of 253.36 g/mol. Its IUPAC name is (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
PubChem CID114209341
Molecular FormulaC15H24FNO
Molecular Weight253.36 g/mol
Exact Mass253.18
IUPAC Name(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine
SMILESC[C@@H](N)c1ccc(OCCCC(C)(C)C)cc1F
InChIInChI=1S/C15H24FNO/c1-11(17)13-7-6-12(10-14(13)16)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3/t11-/m1/s1
InChIKeyXMOMCDLGVANPDP-LLVKDONJSA-N
XLogP4.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 54.05
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

4-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]-2-methylbutan-2-ol
CID 107718883
2-[4-[(1S)-1-aminoethyl]-3-fluorophenoxy]ethanol
CID 107718833
(1R)-1-(2-fluoro-4-hexoxyphenyl)ethanamine
CID 107718481
1-(2-fluoro-4-heptoxyphenyl)ethanamine
CID 107715824
4-[4-[(1R)-1-aminoethyl]-3-fluorophenoxy]butanenitrile
CID 107718107
1-[2-fluoro-4-(2-phenoxyethoxy)phenyl]ethanamine
CID 107716078
(1R)-1-[4-(3,3-dimethylbutoxy)-2-fluorophenyl]ethanol
CID 107719914
1-[4-[2-(dimethylamino)ethoxy]-2-fluorophenyl]ethanamine
CID 107716293
1-[2-fluoro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 107715807
(1R)-1-[2-fluoro-4-[2-(2-methoxyethoxy)ethoxy]phenyl]ethanamine
CID 107718394
(1R)-1-[2-fluoro-4-[2-(3-methoxypropoxy)ethoxy]phenyl]ethanamine
CID 107718203
(1S)-1-[2-fluoro-4-(2-phenylethoxy)phenyl]ethanamine
CID 107718914

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine?
The IUPAC name of (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine (CID 114209341) is (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine is C[C@@H](N)c1ccc(OCCCC(C)(C)C)cc1F.
What is the InChIKey of (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine?
The InChIKey is XMOMCDLGVANPDP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H24FNO/c1-11(17)13-7-6-12(10-14(13)16)18-9-5-8-15(2,3)4/h6-7,10-11H,5,8-9,17H2,1-4H3/t11-/m1/s1.
What are the key properties of (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine?
(1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine has a molecular weight of 253.36 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(4,4-dimethylpentoxy)-2-fluorophenyl]ethanamine is sourced from PubChem (CID 114209341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).