4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol

C14H18F3NO — CID 102751913

IUPAC4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol
SMILESCc1cc(C(F)(F)F)ccc1C1(O)CCCNCC1
InChIInChI=1S/C14H18F3NO/c1-10-9-11(14(15,16)17)3-4-12(10)13(19)5-2-7-18-8-6-13/h3-4,9,18-19H,2,5-8H2,1H3
InChIKeyYPZACJAGABWYJE-UHFFFAOYSA-N
MW273.30 g/mol
LogP2.97
Rot. Bonds1

About 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol

4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol (PubChem CID 102751913) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol.

Molecular Properties

Compound Name4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol
PubChem CID102751913
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol
SMILESCc1cc(C(F)(F)F)ccc1C1(O)CCCNCC1
InChIInChI=1S/C14H18F3NO/c1-10-9-11(14(15,16)17)3-4-12(10)13(19)5-2-7-18-8-6-13/h3-4,9,18-19H,2,5-8H2,1H3
InChIKeyYPZACJAGABWYJE-UHFFFAOYSA-N
XLogP2.97
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol?
The IUPAC name of 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol (CID 102751913) is 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol.
What is the SMILES notation for 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol?
The canonical SMILES for 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol is Cc1cc(C(F)(F)F)ccc1C1(O)CCCNCC1.
What is the InChIKey of 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol?
The InChIKey is YPZACJAGABWYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-10-9-11(14(15,16)17)3-4-12(10)13(19)5-2-7-18-8-6-13/h3-4,9,18-19H,2,5-8H2,1H3.
What are the key properties of 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol?
4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol has a molecular weight of 273.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-4-(trifluoromethyl)phenyl]azepan-4-ol is sourced from PubChem (CID 102751913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).