1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol

C12H18F3NO — CID 112737822

IUPAC1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol
SMILESCC#CCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-2-3-4-8-16-9-5-6-11(17,7-10-16)12(13,14)15/h17H,4-10H2,1H3
InChIKeyQXLVJHYRWYCNMD-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.18
Rot. Bonds2

About 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol

1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol (PubChem CID 112737822) has the molecular formula C12H18F3NO and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol.

Molecular Properties

Compound Name1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol
PubChem CID112737822
Molecular FormulaC12H18F3NO
Molecular Weight249.28 g/mol
Exact Mass249.13
IUPAC Name1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol
SMILESCC#CCCN1CCCC(O)(C(F)(F)F)CC1
InChIInChI=1S/C12H18F3NO/c1-2-3-4-8-16-9-5-6-11(17,7-10-16)12(13,14)15/h17H,4-10H2,1H3
InChIKeyQXLVJHYRWYCNMD-UHFFFAOYSA-N
XLogP2.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol?
The IUPAC name of 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol (CID 112737822) is 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol.
What is the SMILES notation for 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol?
The canonical SMILES for 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol is CC#CCCN1CCCC(O)(C(F)(F)F)CC1.
What is the InChIKey of 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol?
The InChIKey is QXLVJHYRWYCNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-2-3-4-8-16-9-5-6-11(17,7-10-16)12(13,14)15/h17H,4-10H2,1H3.
What are the key properties of 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol?
1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol has a molecular weight of 249.28 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynyl-4-(trifluoromethyl)azepan-4-ol is sourced from PubChem (CID 112737822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).