2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride

C12H12ClF8NO2 — CID 3053564

IUPAC2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11F8NO2.ClH/c13-9(14)11(17,18)22-7-3-6(1-2-21)4-8(5-7)23-12(19,20)10(15)16;/h3-5,9-10H,1-2,21H2;1H
InChIKeyLDNIOAZVDNAKCE-UHFFFAOYSA-N
MW389.67 g/mol
LogP4.08
Rot. Bonds8

About 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride

2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride (PubChem CID 3053564) has the molecular formula C12H12ClF8NO2 and a molecular weight of 389.67 g/mol. Its IUPAC name is 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
PubChem CID3053564
Molecular FormulaC12H12ClF8NO2
Molecular Weight389.67 g/mol
Exact Mass389.04
IUPAC Name2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
SMILESCl.NCCc1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1
InChIInChI=1S/C12H11F8NO2.ClH/c13-9(14)11(17,18)22-7-3-6(1-2-21)4-8(5-7)23-12(19,20)10(15)16;/h3-5,9-10H,1-2,21H2;1H
InChIKeyLDNIOAZVDNAKCE-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.67
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine
CID 3053563
2-amino-1-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanol;hydrochloride
CID 3053570
[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methanamine
CID 18407225
(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
2-[3-(difluoromethoxy)phenyl]ethanamine
CID 45091388
(1R)-2-fluoro-1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171228229
1-heptyl-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 59545774
2-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanamine
CID 84724736
(1S)-2-fluoro-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride
CID 171208580
(1S)-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]pentane-1,5-diamine
CID 171228173
1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-2-amine
CID 170890919

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride?
The IUPAC name of 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride (CID 3053564) is 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride is Cl.NCCc1cc(OC(F)(F)C(F)F)cc(OC(F)(F)C(F)F)c1.
What is the InChIKey of 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride?
The InChIKey is LDNIOAZVDNAKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8NO2.ClH/c13-9(14)11(17,18)22-7-3-6(1-2-21)4-8(5-7)23-12(19,20)10(15)16;/h3-5,9-10H,1-2,21H2;1H.
What are the key properties of 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride?
2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride has a molecular weight of 389.67 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1,1,2,2-tetrafluoroethoxy)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 3053564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).