5-methyl-3-(trifluoromethyl)azepane

C8H14F3N — CID 176694469

IUPAC5-methyl-3-(trifluoromethyl)azepane
SMILESCC1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C8H14F3N/c1-6-2-3-12-5-7(4-6)8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyAUDLSPDOJSMLCT-UHFFFAOYSA-N
MW181.20 g/mol
LogP2.18
Rot. Bonds

About 5-methyl-3-(trifluoromethyl)azepane

5-methyl-3-(trifluoromethyl)azepane (PubChem CID 176694469) has the molecular formula C8H14F3N and a molecular weight of 181.20 g/mol. Its IUPAC name is 5-methyl-3-(trifluoromethyl)azepane.

Molecular Properties

Compound Name5-methyl-3-(trifluoromethyl)azepane
PubChem CID176694469
Molecular FormulaC8H14F3N
Molecular Weight181.20 g/mol
Exact Mass181.11
IUPAC Name5-methyl-3-(trifluoromethyl)azepane
SMILESCC1CCNCC(C(F)(F)F)C1
InChIInChI=1S/C8H14F3N/c1-6-2-3-12-5-7(4-6)8(9,10)11/h6-7,12H,2-5H2,1H3
InChIKeyAUDLSPDOJSMLCT-UHFFFAOYSA-N
XLogP2.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.20
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3R)-3-(1,1-difluoroethyl)pyrrolidine
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ethane;4-methylpiperidine;1-methyl-4-(trifluoromethyl)piperidine
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(2S)-4-methyl-2-(trifluoromethyl)piperidine
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methanethiol;3-methylpyrrolidine;dihydrate
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3-methylpyrrolidine;phosphinous acid
CID 142914115
ethane;methanol;3-methylpyrrolidine
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3-(1,1-difluoro-2-methylpropyl)pyrrolidine;hydrochloride
CID 115058424
3-(2-fluorobut-3-yn-2-yl)pyrrolidine
CID 127016517
1,4-dimethylcyclohexane;1-methyl-4-(trifluoromethyl)cyclohexane
CID 90867997
3-(1,1-difluoro-3,3-dimethylbutyl)pyrrolidine
CID 115058342
(3R,5S)-5-(trifluoromethyl)piperidin-3-ol;hydrochloride
CID 163339172
(4aR,7R)-7-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline
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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(trifluoromethyl)azepane?
The IUPAC name of 5-methyl-3-(trifluoromethyl)azepane (CID 176694469) is 5-methyl-3-(trifluoromethyl)azepane.
What is the SMILES notation for 5-methyl-3-(trifluoromethyl)azepane?
The canonical SMILES for 5-methyl-3-(trifluoromethyl)azepane is CC1CCNCC(C(F)(F)F)C1.
What is the InChIKey of 5-methyl-3-(trifluoromethyl)azepane?
The InChIKey is AUDLSPDOJSMLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F3N/c1-6-2-3-12-5-7(4-6)8(9,10)11/h6-7,12H,2-5H2,1H3.
What are the key properties of 5-methyl-3-(trifluoromethyl)azepane?
5-methyl-3-(trifluoromethyl)azepane has a molecular weight of 181.20 g/mol, XLogP of 2.18, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(trifluoromethyl)azepane is sourced from PubChem (CID 176694469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).