(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C18H19ClF5NO3 — CID 171311965

IUPAC(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)C(F)(F)C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C18H18F5NO3.ClH/c1-25-14-8-12(16(24)17(19,20)18(21,22)23)13(9-15(14)26-2)27-10-11-6-4-3-5-7-11;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m0./s1
InChIKeyYTEZUWJAVKWUAK-NTISSMGPSA-N
MW427.80 g/mol
LogP4.90
Rot. Bonds7

About (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171311965) has the molecular formula C18H19ClF5NO3 and a molecular weight of 427.80 g/mol. Its IUPAC name is (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171311965
Molecular FormulaC18H19ClF5NO3
Molecular Weight427.80 g/mol
Exact Mass427.10
IUPAC Name(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCOc1cc(OCc2ccccc2)c([C@H](N)C(F)(F)C(F)(F)F)cc1OC.Cl
InChIInChI=1S/C18H18F5NO3.ClH/c1-25-14-8-12(16(24)17(19,20)18(21,22)23)13(9-15(14)26-2)27-10-11-6-4-3-5-7-11;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m0./s1
InChIKeyYTEZUWJAVKWUAK-NTISSMGPSA-N
XLogP4.90
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
CID 171312678
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171214345
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-dimethylpropan-1-ol;hydrochloride
CID 171251150
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214318
(S)-cyclopropyl-(4,5-dimethoxy-2-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171233983
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butan-1-amine;hydrochloride
CID 171214333
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171214367
(1R,2S)-1-amino-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-2-ol
CID 171265334
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4-methylpentan-1-amine
CID 171214368
(3R)-3-amino-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)propan-1-ol
CID 171214375
(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butane-1,4-diamine
CID 171214322
(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 171233973

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171311965) is (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is COc1cc(OCc2ccccc2)c([C@H](N)C(F)(F)C(F)(F)F)cc1OC.Cl.
What is the InChIKey of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is YTEZUWJAVKWUAK-NTISSMGPSA-N. The full InChI is InChI=1S/C18H18F5NO3.ClH/c1-25-14-8-12(16(24)17(19,20)18(21,22)23)13(9-15(14)26-2)27-10-11-6-4-3-5-7-11;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m0./s1.
What are the key properties of (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 427.80 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171311965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).