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

C13H17F4NO — CID 171228248

IUPAC(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H17F4NO/c1-2-3-4-11(18)9-5-7-10(8-6-9)19-13(16,17)12(14)15/h5-8,11-12H,2-4,18H2,1H3/t11-/m0/s1
InChIKeyYPTHIPWGHGRGED-NSHDSACASA-N
MW279.28 g/mol
LogP4.11
Rot. Bonds7

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

(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine (PubChem CID 171228248) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
PubChem CID171228248
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine
SMILESCCCC[C@H](N)c1ccc(OC(F)(F)C(F)F)cc1
InChIInChI=1S/C13H17F4NO/c1-2-3-4-11(18)9-5-7-10(8-6-9)19-13(16,17)12(14)15/h5-8,11-12H,2-4,18H2,1H3/t11-/m0/s1
InChIKeyYPTHIPWGHGRGED-NSHDSACASA-N
XLogP4.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 54.11
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]butan-1-amine
CID 171228244
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]butane-1,4-diamine;hydrochloride
CID 171228235
(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
(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
1-(4-propoxyphenyl)pentan-1-amine
CID 79016312
(1S)-1-(4-ethoxyphenyl)pentan-1-amine;hydrochloride
CID 171220237
(1S)-3-methyl-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]but-3-en-1-amine;hydrochloride
CID 171228277
(1S)-1-(4-trimethylsilyloxyphenyl)pentan-1-amine;hydrochloride
CID 171226877
1-(4-fluorophenyl)pentan-1-amine;hydrochloride
CID 86262916
butane;1-hexyl-4-(1,1,2,2-tetrafluoroethoxy)benzene
CID 143474263

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine?
The IUPAC name of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine (CID 171228248) is (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine.
What is the SMILES notation for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine?
The canonical SMILES for (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine is CCCC[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]pentan-1-amine?
The InChIKey is YPTHIPWGHGRGED-NSHDSACASA-N. The full InChI is InChI=1S/C13H17F4NO/c1-2-3-4-11(18)9-5-7-10(8-6-9)19-13(16,17)12(14)15/h5-8,11-12H,2-4,18H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine?
(1S)-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]pentan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 4.11, 7 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]pentan-1-amine is sourced from PubChem (CID 171228248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).