(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine

C12H15F4NO — CID 171228244

IUPAC(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H15F4NO/c1-2-3-10(17)8-4-6-9(7-5-8)18-12(15,16)11(13)14/h4-7,10-11H,2-3,17H2,1H3/t10-/m0/s1
InChIKeyKSPIWMFDNFLZSL-JTQLQIEISA-N
MW265.25 g/mol
LogP3.72
Rot. Bonds6

About (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine

(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine (PubChem CID 171228244) has the molecular formula C12H15F4NO and a molecular weight of 265.25 g/mol. Its IUPAC name is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
PubChem CID171228244
Molecular FormulaC12H15F4NO
Molecular Weight265.25 g/mol
Exact Mass265.11
IUPAC Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine
SMILESCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H15F4NO/c1-2-3-10(17)8-4-6-9(7-5-8)18-12(15,16)11(13)14/h4-7,10-11H,2-3,17H2,1H3/t10-/m0/s1
InChIKeyKSPIWMFDNFLZSL-JTQLQIEISA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 53.72
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

(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
CID 171228248
(1S)-3-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171228261
(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
(2R)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515285
(2S)-2-amino-2-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol
CID 66515284
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1S)-3-fluoro-1-[4-(trifluoromethoxy)phenyl]propan-1-amine
CID 171227277
(3S)-3-amino-2,2-dimethyl-3-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol
CID 171249265
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
(1S)-1-(4-trimethylsilyloxyphenyl)butan-1-amine
CID 171226872

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine?
The IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine (CID 171228244) is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine.
What is the SMILES notation for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine?
The canonical SMILES for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine is CCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1.
What is the InChIKey of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine?
The InChIKey is KSPIWMFDNFLZSL-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15F4NO/c1-2-3-10(17)8-4-6-9(7-5-8)18-12(15,16)11(13)14/h4-7,10-11H,2-3,17H2,1H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine?
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine has a molecular weight of 265.25 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-amine is sourced from PubChem (CID 171228244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).