1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol

C12H16F3NOS — CID 112745485

IUPAC1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol
SMILESCN1CCCC(O)(c2cscc2C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NOS/c1-16-5-2-3-11(17,4-6-16)9-7-18-8-10(9)12(13,14)15/h7-8,17H,2-6H2,1H3
InChIKeyINNROAFRTDALPF-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.07
Rot. Bonds1

About 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol

1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol (PubChem CID 112745485) has the molecular formula C12H16F3NOS and a molecular weight of 279.33 g/mol. Its IUPAC name is 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol.

Molecular Properties

Compound Name1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol
PubChem CID112745485
Molecular FormulaC12H16F3NOS
Molecular Weight279.33 g/mol
Exact Mass279.09
IUPAC Name1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol
SMILESCN1CCCC(O)(c2cscc2C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NOS/c1-16-5-2-3-11(17,4-6-16)9-7-18-8-10(9)12(13,14)15/h7-8,17H,2-6H2,1H3
InChIKeyINNROAFRTDALPF-UHFFFAOYSA-N
XLogP3.07
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol?
The IUPAC name of 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol (CID 112745485) is 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol.
What is the SMILES notation for 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol?
The canonical SMILES for 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol is CN1CCCC(O)(c2cscc2C(F)(F)F)CC1.
What is the InChIKey of 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol?
The InChIKey is INNROAFRTDALPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NOS/c1-16-5-2-3-11(17,4-6-16)9-7-18-8-10(9)12(13,14)15/h7-8,17H,2-6H2,1H3.
What are the key properties of 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol?
1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol has a molecular weight of 279.33 g/mol, XLogP of 3.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-(trifluoromethyl)thiophen-3-yl]azepan-4-ol is sourced from PubChem (CID 112745485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).