1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol

C15H22F3NO — CID 162592922

IUPAC1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol
SMILESCC1=C[C@H](C(F)(F)F)C(CN2CCCC(O)CC2)C=C1
InChIInChI=1S/C15H22F3NO/c1-11-4-5-12(14(9-11)15(16,17)18)10-19-7-2-3-13(20)6-8-19/h4-5,9,12-14,20H,2-3,6-8,10H2,1H3/t12?,13?,14-/m0/s1
InChIKeyDQLUIJKAPYSAGP-RUXDESIVSA-N
MW289.34 g/mol
LogP3.14
Rot. Bonds2

About 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol

1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol (PubChem CID 162592922) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol.

Molecular Properties

Compound Name1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol
PubChem CID162592922
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol
SMILESCC1=C[C@H](C(F)(F)F)C(CN2CCCC(O)CC2)C=C1
InChIInChI=1S/C15H22F3NO/c1-11-4-5-12(14(9-11)15(16,17)18)10-19-7-2-3-13(20)6-8-19/h4-5,9,12-14,20H,2-3,6-8,10H2,1H3/t12?,13?,14-/m0/s1
InChIKeyDQLUIJKAPYSAGP-RUXDESIVSA-N
XLogP3.14
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol?
The IUPAC name of 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol (CID 162592922) is 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol.
What is the SMILES notation for 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol?
The canonical SMILES for 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol is CC1=C[C@H](C(F)(F)F)C(CN2CCCC(O)CC2)C=C1.
What is the InChIKey of 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol?
The InChIKey is DQLUIJKAPYSAGP-RUXDESIVSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-11-4-5-12(14(9-11)15(16,17)18)10-19-7-2-3-13(20)6-8-19/h4-5,9,12-14,20H,2-3,6-8,10H2,1H3/t12?,13?,14-/m0/s1.
What are the key properties of 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol?
1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol has a molecular weight of 289.34 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-4-methyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]azepan-4-ol is sourced from PubChem (CID 162592922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).