ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol

C11H22F3NO — CID 155585642

IUPACethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESCC.CC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO.C2H6/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12;1-2/h14H,2-7H2,1H3;1-2H3
InChIKeyXPRRHDIZPTUZGS-UHFFFAOYSA-N
MW241.30 g/mol
LogP2.81
Rot. Bonds1

About ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol

ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol (PubChem CID 155585642) has the molecular formula C11H22F3NO and a molecular weight of 241.30 g/mol. Its IUPAC name is ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol.

Molecular Properties

Compound Nameethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
PubChem CID155585642
Molecular FormulaC11H22F3NO
Molecular Weight241.30 g/mol
Exact Mass241.17
IUPAC Nameethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESCC.CC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H16F3NO.C2H6/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12;1-2/h14H,2-7H2,1H3;1-2H3
InChIKeyXPRRHDIZPTUZGS-UHFFFAOYSA-N
XLogP2.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Ethyl-4-(trifluoromethyl)azepan-4-ol
CID 65077124
1-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]ethanone
CID 126758621
4-Ethyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585635
1-Methyl-4-(3,3,3-trifluoropropyl)piperidin-4-ol
CID 64565760
1-Ethyl-4-(3,3,3-trifluoropropyl)piperidin-4-ol
CID 64565761
1-Propyl-4-(3,3,3-trifluoropropyl)piperidin-4-ol
CID 64565762
1-Methyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65072504
1-Methyl-4-(trifluoromethyl)azepan-4-ol
CID 65072507
1-Propan-2-yl-4-(trifluoromethyl)azepan-4-ol
CID 65077123
1-Propyl-4-(trifluoromethyl)azepan-4-ol
CID 65077176
1-Propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077421
1-Ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077505

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The IUPAC name of ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol (CID 155585642) is ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol.
What is the SMILES notation for ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The canonical SMILES for ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol is CC.CC1(O)CCCN(CC(F)(F)F)CC1.
What is the InChIKey of ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The InChIKey is XPRRHDIZPTUZGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO.C2H6/c1-8(14)3-2-5-13(6-4-8)7-9(10,11)12;1-2/h14H,2-7H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol?
ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol has a molecular weight of 241.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol is sourced from PubChem (CID 155585642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).