(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine

C13H18F3NS — CID 171207274

IUPAC(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
SMILESCC(C)CC[C@@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-9(2)3-8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7,9,12H,3,8,17H2,1-2H3/t12-/m1/s1
InChIKeyDTUMDUZFPGEVCN-GFCCVEGCSA-N
MW277.36 g/mol
LogP4.73
Rot. Bonds5

About (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine

(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine (PubChem CID 171207274) has the molecular formula C13H18F3NS and a molecular weight of 277.36 g/mol. Its IUPAC name is (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine.

Molecular Properties

Compound Name(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
PubChem CID171207274
Molecular FormulaC13H18F3NS
Molecular Weight277.36 g/mol
Exact Mass277.11
IUPAC Name(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine
SMILESCC(C)CC[C@@H](N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H18F3NS/c1-9(2)3-8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7,9,12H,3,8,17H2,1-2H3/t12-/m1/s1
InChIKeyDTUMDUZFPGEVCN-GFCCVEGCSA-N
XLogP4.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-4,4,4-trifluoro-1-[4-(trifluoromethylsulfanyl)phenyl]butan-1-amine
CID 171207253
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine
CID 171226819
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]hexan-1-amine;hydrochloride
CID 171207247
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]pentane-1,5-diamine;hydrochloride
CID 171226808
(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diamine;hydrochloride
CID 171226802
(1S)-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226844
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]but-3-en-1-amine
CID 171226815
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
(1R)-1-(4-iodophenyl)-4-methylpentan-1-amine
CID 171202898
1-[(1S)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentyl]piperazine
CID 171310237

Frequently Asked Questions

What is the IUPAC name of (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine?
The IUPAC name of (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine (CID 171207274) is (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine.
What is the SMILES notation for (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine?
The canonical SMILES for (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine is CC(C)CC[C@@H](N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine?
The InChIKey is DTUMDUZFPGEVCN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F3NS/c1-9(2)3-8-12(17)10-4-6-11(7-5-10)18-13(14,15)16/h4-7,9,12H,3,8,17H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine?
(1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-4-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-1-amine is sourced from PubChem (CID 171207274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).