3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride

C14H22ClF2NO — CID 19034190

IUPAC3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)CCCOCCc1ccccc1
InChIInChI=1S/C14H21F2NO.ClH/c15-14(16,9-10-17)8-4-11-18-12-7-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,17H2;1H
InChIKeyXXJAHZXMPUYAPW-UHFFFAOYSA-N
MW293.78 g/mol
LogP3.43
Rot. Bonds9

About 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride

3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride (PubChem CID 19034190) has the molecular formula C14H22ClF2NO and a molecular weight of 293.78 g/mol. Its IUPAC name is 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride.

Molecular Properties

Compound Name3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride
PubChem CID19034190
Molecular FormulaC14H22ClF2NO
Molecular Weight293.78 g/mol
Exact Mass293.14
IUPAC Name3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride
SMILESCl.NCCC(F)(F)CCCOCCc1ccccc1
InChIInChI=1S/C14H21F2NO.ClH/c15-14(16,9-10-17)8-4-11-18-12-7-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,17H2;1H
InChIKeyXXJAHZXMPUYAPW-UHFFFAOYSA-N
XLogP3.43
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 53.43
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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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride?
The IUPAC name of 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride (CID 19034190) is 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride.
What is the SMILES notation for 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride?
The canonical SMILES for 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride is Cl.NCCC(F)(F)CCCOCCc1ccccc1.
What is the InChIKey of 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride?
The InChIKey is XXJAHZXMPUYAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO.ClH/c15-14(16,9-10-17)8-4-11-18-12-7-13-5-2-1-3-6-13;/h1-3,5-6H,4,7-12,17H2;1H.
What are the key properties of 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride?
3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride has a molecular weight of 293.78 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-(2-phenylethoxy)hexan-1-amine;hydrochloride is sourced from PubChem (CID 19034190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).