3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine

C14H20F3NS — CID 106327870

IUPAC3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
SMILESCCC(C)(CC)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-4-13(3,5-2)18-10-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4-5,10H2,1-3H3
InChIKeySDBTUBIGFORECR-UHFFFAOYSA-N
MW291.38 g/mol
LogP4.97
Rot. Bonds6

About 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine

3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine (PubChem CID 106327870) has the molecular formula C14H20F3NS and a molecular weight of 291.38 g/mol. Its IUPAC name is 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine.

Molecular Properties

Compound Name3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
PubChem CID106327870
Molecular FormulaC14H20F3NS
Molecular Weight291.38 g/mol
Exact Mass291.13
IUPAC Name3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine
SMILESCCC(C)(CC)NCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NS/c1-4-13(3,5-2)18-10-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4-5,10H2,1-3H3
InChIKeySDBTUBIGFORECR-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
1,1-dimethyl-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]hydrazine
CID 83006252
2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
[4-[(3-methylpentan-3-ylamino)methyl]phenyl]methanol
CID 103947270
N-[(4-iodophenyl)methyl]-3-methylpentan-3-amine
CID 106328638
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
2-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propan-1-amine
CID 29298157
1-ethyl-4-[4-(trifluoromethylsulfanyl)phenoxy]benzene
CID 22968904
2-ethoxy-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 43590781
2-methylsulfanyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]ethanamine
CID 60699399
2,6-dibromo-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]aniline
CID 107597318
3-methyl-N-[(4-propan-2-ylphenyl)methyl]pentan-3-amine
CID 106328140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine?
The IUPAC name of 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine (CID 106327870) is 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine.
What is the SMILES notation for 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine?
The canonical SMILES for 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine is CCC(C)(CC)NCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine?
The InChIKey is SDBTUBIGFORECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NS/c1-4-13(3,5-2)18-10-11-6-8-12(9-7-11)19-14(15,16)17/h6-9,18H,4-5,10H2,1-3H3.
What are the key properties of 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine?
3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine has a molecular weight of 291.38 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]pentan-3-amine is sourced from PubChem (CID 106327870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).