(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine

C11H10F7NO — CID 171228193

IUPAC(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C11H10F7NO/c12-9(13)11(17,18)20-7-3-1-2-6(4-7)8(19)5-10(14,15)16/h1-4,8-9H,5,19H2/t8-/m0/s1
InChIKeyNBBLNJXXDGLMED-QMMMGPOBSA-N
MW305.19 g/mol
LogP3.88
Rot. Bonds5

About (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine

(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine (PubChem CID 171228193) has the molecular formula C11H10F7NO and a molecular weight of 305.19 g/mol. Its IUPAC name is (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine.

Molecular Properties

Compound Name(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
PubChem CID171228193
Molecular FormulaC11H10F7NO
Molecular Weight305.19 g/mol
Exact Mass305.07
IUPAC Name(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine
SMILESN[C@@H](CC(F)(F)F)c1cccc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C11H10F7NO/c12-9(13)11(17,18)20-7-3-1-2-6(4-7)8(19)5-10(14,15)16/h1-4,8-9H,5,19H2/t8-/m0/s1
InChIKeyNBBLNJXXDGLMED-QMMMGPOBSA-N
XLogP3.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 53.88
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)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
3,3,3-trifluoro-1-(3-methoxyphenyl)propan-1-amine
CID 61392780
(4R)-4-amino-4-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]butan-1-ol
CID 171208640
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine
CID 112693450
(1S)-3,3,3-trifluoro-1-(3-phenoxyphenyl)propan-1-amine;hydrochloride
CID 171220071
(1R)-2,2,3,3,3-pentafluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine;hydrochloride
CID 171312484
[3-[(1S)-1-amino-3,3,3-trifluoropropyl]phenyl] acetate;hydrochloride
CID 171229347
(S)-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methanamine
CID 171242513
methyl (2S)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate
CID 171208633
methyl (2R)-2-amino-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]acetate;hydrochloride
CID 171228220
ethane;3,3,3-trifluoro-1-(3-methylphenyl)propan-1-amine
CID 156724875

Frequently Asked Questions

What is the IUPAC name of (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine?
The IUPAC name of (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine (CID 171228193) is (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine.
What is the SMILES notation for (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine?
The canonical SMILES for (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine is N[C@@H](CC(F)(F)F)c1cccc(OC(F)(F)C(F)F)c1.
What is the InChIKey of (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine?
The InChIKey is NBBLNJXXDGLMED-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F7NO/c12-9(13)11(17,18)20-7-3-1-2-6(4-7)8(19)5-10(14,15)16/h1-4,8-9H,5,19H2/t8-/m0/s1.
What are the key properties of (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine?
(1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine has a molecular weight of 305.19 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3,3,3-trifluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-amine is sourced from PubChem (CID 171228193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).