(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride

C10H11ClF5NS — CID 171311910

IUPAC(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
SMILESCSc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F5NS.ClH/c1-17-7-4-2-6(3-5-7)8(16)9(11,12)10(13,14)15;/h2-5,8H,16H2,1H3;1H/t8-;/m0./s1
InChIKeyGZFFVIAUZKATTL-QRPNPIFTSA-N
MW307.72 g/mol
LogP4.03
Rot. Bonds3

About (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride

(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride (PubChem CID 171311910) has the molecular formula C10H11ClF5NS and a molecular weight of 307.72 g/mol. Its IUPAC name is (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
PubChem CID171311910
Molecular FormulaC10H11ClF5NS
Molecular Weight307.72 g/mol
Exact Mass307.02
IUPAC Name(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
SMILESCSc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl
InChIInChI=1S/C10H10F5NS.ClH/c1-17-7-4-2-6(3-5-7)8(16)9(11,12)10(13,14)15;/h2-5,8H,16H2,1H3;1H/t8-;/m0./s1
InChIKeyGZFFVIAUZKATTL-QRPNPIFTSA-N
XLogP4.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 54.03
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

(1R)-2,2,3,3,3-pentafluoro-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine;hydrochloride
CID 171312442
(1R)-2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine;hydrochloride
CID 171312478
(1R)-2,2,3,3,3-pentafluoro-1-(3-fluoro-4-methylphenyl)propan-1-amine;hydrochloride
CID 171312332
(1S)-2,2,3,3,3-pentafluoro-1-(4-propan-2-yloxyphenyl)propan-1-amine;hydrochloride
CID 171311850
(1S)-1-(4-methylsulfanylphenyl)ethanamine;hydrochloride
CID 53484788
(4-methylsulfanylphenyl)-[4-(trifluoromethyl)phenyl]methanamine
CID 115852240
3,3,3-trifluoro-1-(4-methylsulfanylphenyl)propan-1-amine
CID 112693648
2,2,3,3,3-pentafluoro-1-(4-phenylphenyl)propan-1-amine
CID 43248519
ethyl (3R)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171243874
ethyl (3S)-3-amino-2,2-difluoro-3-(4-methylsulfanylphenyl)propanoate
CID 171250605
(1R)-2,2,3,3,3-pentafluoro-1-(4-trimethylsilyloxyphenyl)propan-1-amine
CID 171312443
(1R)-3-fluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride
CID 171212727

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride?
The IUPAC name of (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride (CID 171311910) is (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride is CSc1ccc([C@H](N)C(F)(F)C(F)(F)F)cc1.Cl.
What is the InChIKey of (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride?
The InChIKey is GZFFVIAUZKATTL-QRPNPIFTSA-N. The full InChI is InChI=1S/C10H10F5NS.ClH/c1-17-7-4-2-6(3-5-7)8(16)9(11,12)10(13,14)15;/h2-5,8H,16H2,1H3;1H/t8-;/m0./s1.
What are the key properties of (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride?
(1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride has a molecular weight of 307.72 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,3,3,3-pentafluoro-1-(4-methylsulfanylphenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 171311910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).