4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol

C10H18F3NOS — CID 107408210

IUPAC4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol
SMILESCC1(O)CCCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NOS/c1-9(15)3-2-5-14(6-4-9)7-8-16-10(11,12)13/h15H,2-8H2,1H3
InChIKeyREDGBQYJUVVBTJ-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.48
Rot. Bonds3

About 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol

4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol (PubChem CID 107408210) has the molecular formula C10H18F3NOS and a molecular weight of 257.32 g/mol. Its IUPAC name is 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol.

Molecular Properties

Compound Name4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol
PubChem CID107408210
Molecular FormulaC10H18F3NOS
Molecular Weight257.32 g/mol
Exact Mass257.11
IUPAC Name4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol
SMILESCC1(O)CCCN(CCSC(F)(F)F)CC1
InChIInChI=1S/C10H18F3NOS/c1-9(15)3-2-5-14(6-4-9)7-8-16-10(11,12)13/h15H,2-8H2,1H3
InChIKeyREDGBQYJUVVBTJ-UHFFFAOYSA-N
XLogP2.48
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Ethyl-4-(trifluoromethyl)azepan-4-ol
CID 65077124
4-Ethyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585635
Ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585642
1-Methyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65072504
1-Methyl-4-(trifluoromethyl)azepan-4-ol
CID 65072507
1-Propyl-4-(trifluoromethyl)azepan-4-ol
CID 65077176
1-Ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077505
1-Propyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077512
4-(Difluoromethyl)-1-ethylazepan-4-ol
CID 80604272
4-(Difluoromethyl)-1-propylazepan-4-ol
CID 80604273
4-(Difluoromethyl)-1-methylazepan-4-ol
CID 80606043
4-Methyl-1-(3,3,3-trifluoropropyl)azepan-4-ol
CID 107407748

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol?
The IUPAC name of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol (CID 107408210) is 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol.
What is the SMILES notation for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol?
The canonical SMILES for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol is CC1(O)CCCN(CCSC(F)(F)F)CC1.
What is the InChIKey of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol?
The InChIKey is REDGBQYJUVVBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NOS/c1-9(15)3-2-5-14(6-4-9)7-8-16-10(11,12)13/h15H,2-8H2,1H3.
What are the key properties of 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol?
4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol has a molecular weight of 257.32 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-ol is sourced from PubChem (CID 107408210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).