5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride

C19H22Cl2F3NS — CID 67041138

IUPAC5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
SMILESCC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NS.ClH/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23;/h3,6-9,11-12H,4-5,10,24H2,1-2H3;1H
InChIKeyMHWSHZVTPNAILX-UHFFFAOYSA-N
MW424.36 g/mol
LogP6.99
Rot. Bonds6

About 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride

5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride (PubChem CID 67041138) has the molecular formula C19H22Cl2F3NS and a molecular weight of 424.36 g/mol. Its IUPAC name is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride.

Molecular Properties

Compound Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
PubChem CID67041138
Molecular FormulaC19H22Cl2F3NS
Molecular Weight424.36 g/mol
Exact Mass423.08
IUPAC Name5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride
SMILESCC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C19H21ClF3NS.ClH/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23;/h3,6-9,11-12H,4-5,10,24H2,1-2H3;1H
InChIKeyMHWSHZVTPNAILX-UHFFFAOYSA-N
XLogP6.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.36
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
[(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutyl]phosphonic acid
CID 24890323
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 25030104
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25030105
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol;hydrochloride
CID 25030317
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-propylpentan-1-ol
CID 59145431
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol
CID 59839720
5-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine
CID 67041139
2-Chloro-1-(4,4-dimethylheptyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 67041252
2-Chloro-1-(4,4,6,7,7-pentamethyloctyl)-4-[3-(trifluoromethyl)phenyl]sulfanylbenzene
CID 67041349

Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride?
The IUPAC name of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride (CID 67041138) is 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride.
What is the SMILES notation for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride?
The canonical SMILES for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride is CC(C)(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl.
What is the InChIKey of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride?
The InChIKey is MHWSHZVTPNAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3NS.ClH/c1-18(2,24)10-4-5-13-8-9-16(12-17(13)20)25-15-7-3-6-14(11-15)19(21,22)23;/h3,6-9,11-12H,4-5,10,24H2,1-2H3;1H.
What are the key properties of 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride?
5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride has a molecular weight of 424.36 g/mol, XLogP of 6.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-2-amine;hydrochloride is sourced from PubChem (CID 67041138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).