(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

C18H19ClF5NO — CID 171312680

IUPAC(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCc1cc([C@@H](N)C(F)(F)C(F)(F)F)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H18F5NO.ClH/c1-11-8-14(16(24)17(19,20)18(21,22)23)9-12(2)15(11)25-10-13-6-4-3-5-7-13;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m1./s1
InChIKeyMZAMJQPVIKPYIZ-PKLMIRHRSA-N
MW395.80 g/mol
LogP5.50
Rot. Bonds5

About (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride

(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (PubChem CID 171312680) has the molecular formula C18H19ClF5NO and a molecular weight of 395.80 g/mol. Its IUPAC name is (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
PubChem CID171312680
Molecular FormulaC18H19ClF5NO
Molecular Weight395.80 g/mol
Exact Mass395.11
IUPAC Name(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride
SMILESCc1cc([C@@H](N)C(F)(F)C(F)(F)F)cc(C)c1OCc1ccccc1.Cl
InChIInChI=1S/C18H18F5NO.ClH/c1-11-8-14(16(24)17(19,20)18(21,22)23)9-12(2)15(11)25-10-13-6-4-3-5-7-13;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m1./s1
InChIKeyMZAMJQPVIKPYIZ-PKLMIRHRSA-N
XLogP5.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.80
LogP ≤ 55.50
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-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoroethanamine
CID 171214379
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-difluoroethanamine
CID 171244432
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine;hydrochloride
CID 171234012
methyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171251160
(1S)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 171214381
(1R)-2,2,3,3,3-pentafluoro-1-(3-phenylmethoxyphenyl)propan-1-amine
CID 171312580
1,3-dimethyl-2-phenylmethoxy-5-propan-2-ylbenzene
CID 59709239
(3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)propan-1-ol;hydrochloride
CID 171234069
(4S)-4-amino-4-(3,5-dimethyl-4-phenylmethoxyphenyl)butan-1-ol;hydrochloride
CID 171234071
(S)-cyclobutyl-(3,5-dimethyl-4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 171234044
ethyl (3S)-3-amino-3-(3,5-dimethyl-4-phenylmethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171251177
1-(3-fluoro-5-methyl-4-phenylmethoxyphenyl)ethanamine
CID 117402181

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride (CID 171312680) is (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is Cc1cc([C@@H](N)C(F)(F)C(F)(F)F)cc(C)c1OCc1ccccc1.Cl.
What is the InChIKey of (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
The InChIKey is MZAMJQPVIKPYIZ-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H18F5NO.ClH/c1-11-8-14(16(24)17(19,20)18(21,22)23)9-12(2)15(11)25-10-13-6-4-3-5-7-13;/h3-9,16H,10,24H2,1-2H3;1H/t16-;/m1./s1.
What are the key properties of (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride?
(1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride has a molecular weight of 395.80 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3,5-dimethyl-4-phenylmethoxyphenyl)-2,2,3,3,3-pentafluoropropan-1-amine;hydrochloride is sourced from PubChem (CID 171312680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).