(2S)-2-(trifluoromethyl)azepane

C7H12F3N — CID 52810921

IUPAC(2S)-2-(trifluoromethyl)azepane
SMILESFC(F)(F)[C@@H]1CCCCCN1
InChIInChI=1S/C7H12F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h6,11H,1-5H2/t6-/m0/s1
InChIKeyLUTXSAOOFHCLRO-LURJTMIESA-N
MW167.17 g/mol
LogP2.08
Rot. Bonds

About (2S)-2-(trifluoromethyl)azepane

(2S)-2-(trifluoromethyl)azepane (PubChem CID 52810921) has the molecular formula C7H12F3N and a molecular weight of 167.17 g/mol. Its IUPAC name is (2S)-2-(trifluoromethyl)azepane.

Molecular Properties

Compound Name(2S)-2-(trifluoromethyl)azepane
PubChem CID52810921
Molecular FormulaC7H12F3N
Molecular Weight167.17 g/mol
Exact Mass167.09
IUPAC Name(2S)-2-(trifluoromethyl)azepane
SMILESFC(F)(F)[C@@H]1CCCCCN1
InChIInChI=1S/C7H12F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h6,11H,1-5H2/t6-/m0/s1
InChIKeyLUTXSAOOFHCLRO-LURJTMIESA-N
XLogP2.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-(1-cyclopentyl-1-fluoroethyl)piperidine
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(2R)-2-(1,1,2,2,3,3,3-heptafluoropropyl)piperidine;hydrochloride
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2-[difluoro(oxan-4-yl)methyl]azepane
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CID 112566608
2-[difluoro(phenyl)methyl]azepane
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2-(2-methylbutan-2-yl)azepane
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2-piperidin-2-ylpropan-2-amine
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(trifluoromethyl)azepane?
The IUPAC name of (2S)-2-(trifluoromethyl)azepane (CID 52810921) is (2S)-2-(trifluoromethyl)azepane.
What is the SMILES notation for (2S)-2-(trifluoromethyl)azepane?
The canonical SMILES for (2S)-2-(trifluoromethyl)azepane is FC(F)(F)[C@@H]1CCCCCN1.
What is the InChIKey of (2S)-2-(trifluoromethyl)azepane?
The InChIKey is LUTXSAOOFHCLRO-LURJTMIESA-N. The full InChI is InChI=1S/C7H12F3N/c8-7(9,10)6-4-2-1-3-5-11-6/h6,11H,1-5H2/t6-/m0/s1.
What are the key properties of (2S)-2-(trifluoromethyl)azepane?
(2S)-2-(trifluoromethyl)azepane has a molecular weight of 167.17 g/mol, XLogP of 2.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(trifluoromethyl)azepane is sourced from PubChem (CID 52810921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).