4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol

C9H17F3N2O — CID 83918073

IUPAC4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESNCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)7-14-4-1-2-8(15,6-13)3-5-14/h15H,1-7,13H2
InChIKeyDQXBSXQHAOUHBU-UHFFFAOYSA-N
MW226.24 g/mol
LogP0.72
Rot. Bonds2

About 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol

4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol (PubChem CID 83918073) has the molecular formula C9H17F3N2O and a molecular weight of 226.24 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol.

Molecular Properties

Compound Name4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
PubChem CID83918073
Molecular FormulaC9H17F3N2O
Molecular Weight226.24 g/mol
Exact Mass226.13
IUPAC Name4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESNCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C9H17F3N2O/c10-9(11,12)7-14-4-1-2-8(15,6-13)3-5-14/h15H,1-7,13H2
InChIKeyDQXBSXQHAOUHBU-UHFFFAOYSA-N
XLogP0.72
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Trifluoromethyl)azepan-4-ol hydrochloride
CID 118798394
4-(Trifluoromethyl)azepan-4-ol
CID 55296064
1-Ethyl-4-(trifluoromethyl)azepan-4-ol
CID 65077124
4-Ethyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585635
Ethane;4-methyl-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 155585642
5,5-Difluoro-4-methylazepan-4-ol
CID 176271122
1-Amino-2-methyl-5-[methyl(2,2,2-trifluoroethyl)amino]pentan-2-ol
CID 64820222
1-Amino-5-[ethyl(2,2,2-trifluoroethyl)amino]-2-methylpentan-2-ol
CID 64821123
1-Amino-2-methyl-5-[propyl(2,2,2-trifluoroethyl)amino]pentan-2-ol
CID 64822018
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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The IUPAC name of 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol (CID 83918073) is 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol.
What is the SMILES notation for 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The canonical SMILES for 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol is NCC1(O)CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The InChIKey is DQXBSXQHAOUHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N2O/c10-9(11,12)7-14-4-1-2-8(15,6-13)3-5-14/h15H,1-7,13H2.
What are the key properties of 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol has a molecular weight of 226.24 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol is sourced from PubChem (CID 83918073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).