4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol

C15H22F3NOS — CID 103897735

IUPAC4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol
SMILESCC(C)(CCCO)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-14(2,8-3-9-20)11-19-10-12-4-6-13(7-5-12)21-15(16,17)18/h4-7,19-20H,3,8-11H2,1-2H3
InChIKeyKMBFBNLGEOTXEK-UHFFFAOYSA-N
MW321.41 g/mol
LogP4.19
Rot. Bonds8

About 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol

4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol (PubChem CID 103897735) has the molecular formula C15H22F3NOS and a molecular weight of 321.41 g/mol. Its IUPAC name is 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol
PubChem CID103897735
Molecular FormulaC15H22F3NOS
Molecular Weight321.41 g/mol
Exact Mass321.14
IUPAC Name4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol
SMILESCC(C)(CCCO)CNCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C15H22F3NOS/c1-14(2,8-3-9-20)11-19-10-12-4-6-13(7-5-12)21-15(16,17)18/h4-7,19-20H,3,8-11H2,1-2H3
InChIKeyKMBFBNLGEOTXEK-UHFFFAOYSA-N
XLogP4.19
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-1-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propan-2-ol
CID 63933936
4,4-dimethyl-5-[(4-methylphenyl)methylamino]pentan-1-ol
CID 103897567
5-[(4-bromophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897822
4,4-dimethyl-5-[(4-propan-2-ylphenyl)methylamino]pentan-1-ol
CID 103897565
5-[(3-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897825
5-[(4-ethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897750
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
5-[(3-fluoro-4-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897533
1-(4-methylphenyl)-N-[[4-(trifluoromethylsulfanyl)phenyl]methyl]methanamine
CID 29273379
2,6-difluoro-4-[[(5-hydroxy-2,2-dimethylpentyl)amino]methyl]phenol
CID 103897773
5-[(4-bromo-3-methylphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897720
5-[(3-fluoro-4-methoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897619

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol?
The IUPAC name of 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol (CID 103897735) is 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol is CC(C)(CCCO)CNCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol?
The InChIKey is KMBFBNLGEOTXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NOS/c1-14(2,8-3-9-20)11-19-10-12-4-6-13(7-5-12)21-15(16,17)18/h4-7,19-20H,3,8-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol?
4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol has a molecular weight of 321.41 g/mol, XLogP of 4.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 103897735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).