(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride

C12H15ClF3NS — CID 171231397

IUPAC(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](CC1CC1)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H14F3NS.ClH/c13-12(14,15)17-11-4-2-1-3-9(11)10(16)7-8-5-6-8;/h1-4,8,10H,5-7,16H2;1H/t10-;/m0./s1
InChIKeySCTOECSGENYQTQ-PPHPATTJSA-N
MW297.77 g/mol
LogP4.52
Rot. Bonds4

About (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride

(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride (PubChem CID 171231397) has the molecular formula C12H15ClF3NS and a molecular weight of 297.77 g/mol. Its IUPAC name is (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
PubChem CID171231397
Molecular FormulaC12H15ClF3NS
Molecular Weight297.77 g/mol
Exact Mass297.06
IUPAC Name(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCl.N[C@@H](CC1CC1)c1ccccc1SC(F)(F)F
InChIInChI=1S/C12H14F3NS.ClH/c13-12(14,15)17-11-4-2-1-3-9(11)10(16)7-8-5-6-8;/h1-4,8,10H,5-7,16H2;1H/t10-;/m0./s1
InChIKeySCTOECSGENYQTQ-PPHPATTJSA-N
XLogP4.52
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.77
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine
CID 171211790
(1S)-2-fluoro-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride
CID 171211767
(R)-cyclohexyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine;hydrochloride
CID 171211805
(1R)-1-[2-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171211776
(S)-cyclobutyl-[2-(trifluoromethylsulfanyl)phenyl]methanamine
CID 171231404
1-(2-bromophenyl)-2-cyclopropylethanamine
CID 64906387
2-[(1S)-1-amino-2-cyclopropylethyl]phenol;hydrochloride
CID 171220494
(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171231380
(1R)-2-cyclopropyl-1-[3-fluoro-2-(trifluoromethyl)phenyl]ethanamine
CID 171211426
1,2-bis(trifluoromethylsulfanyl)benzene
CID 90684724
(1S)-2-cyclopropyl-1-(2,3-difluorophenyl)ethanamine
CID 131113466
2-cyclohexyl-1-[2-(trifluoromethoxy)phenyl]ethanamine
CID 115850794

Frequently Asked Questions

What is the IUPAC name of (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride (CID 171231397) is (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride is Cl.N[C@@H](CC1CC1)c1ccccc1SC(F)(F)F.
What is the InChIKey of (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
The InChIKey is SCTOECSGENYQTQ-PPHPATTJSA-N. The full InChI is InChI=1S/C12H14F3NS.ClH/c13-12(14,15)17-11-4-2-1-3-9(11)10(16)7-8-5-6-8;/h1-4,8,10H,5-7,16H2;1H/t10-;/m0./s1.
What are the key properties of (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride?
(1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride has a molecular weight of 297.77 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-cyclopropyl-1-[2-(trifluoromethylsulfanyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 171231397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).