(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride

C11H13ClF5NO — CID 171228261

IUPAC(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H12F5NO.ClH/c12-6-5-9(17)7-1-3-8(4-2-7)18-11(15,16)10(13)14;/h1-4,9-10H,5-6,17H2;1H/t9-;/m0./s1
InChIKeyRESOJMNJQVWYAD-FVGYRXGTSA-N
MW305.67 g/mol
LogP3.70
Rot. Bonds6

About (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride

(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride (PubChem CID 171228261) has the molecular formula C11H13ClF5NO and a molecular weight of 305.67 g/mol. Its IUPAC name is (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
PubChem CID171228261
Molecular FormulaC11H13ClF5NO
Molecular Weight305.67 g/mol
Exact Mass305.06
IUPAC Name(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
SMILESCl.N[C@@H](CCF)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C11H12F5NO.ClH/c12-6-5-9(17)7-1-3-8(4-2-7)18-11(15,16)10(13)14;/h1-4,9-10H,5-6,17H2;1H/t9-;/m0./s1
InChIKeyRESOJMNJQVWYAD-FVGYRXGTSA-N
XLogP3.70
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171228235
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
CID 171228244
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
CID 171228248
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
1-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethane-1,2-diamine
CID 170894654
4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 104992805
(1R)-4,4,4-trifluoro-1-[4-(trifluoromethoxy)phenyl]butan-1-amine
CID 171207695
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171249266

Frequently Asked Questions

What is the IUPAC name of (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride?
The IUPAC name of (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride (CID 171228261) is (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride is Cl.N[C@@H](CCF)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride?
The InChIKey is RESOJMNJQVWYAD-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12F5NO.ClH/c12-6-5-9(17)7-1-3-8(4-2-7)18-11(15,16)10(13)14;/h1-4,9-10H,5-6,17H2;1H/t9-;/m0./s1.
What are the key properties of (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride?
(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride has a molecular weight of 305.67 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride is sourced from PubChem (CID 171228261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).