1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol

C10H18F3NO — CID 65077123

IUPAC1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO/c1-8(2)14-6-3-4-9(15,5-7-14)10(11,12)13/h8,15H,3-7H2,1-2H3
InChIKeyLYWAIWGATJQHLD-UHFFFAOYSA-N
MW225.25 g/mol
LogP2.17
Rot. Bonds1

About 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol

1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol (PubChem CID 65077123) has the molecular formula C10H18F3NO and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol
PubChem CID65077123
Molecular FormulaC10H18F3NO
Molecular Weight225.25 g/mol
Exact Mass225.13
IUPAC Name1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol
SMILESCC(C)N1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C10H18F3NO/c1-8(2)14-6-3-4-9(15,5-7-14)10(11,12)13/h8,15H,3-7H2,1-2H3
InChIKeyLYWAIWGATJQHLD-UHFFFAOYSA-N
XLogP2.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol (CID 65077123) is 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol is CC(C)N1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is LYWAIWGATJQHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO/c1-8(2)14-6-3-4-9(15,5-7-14)10(11,12)13/h8,15H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol?
1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 225.25 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 65077123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).