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

C10H19F3N2O — CID 83919438

IUPAC4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESNCCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)8-15-6-1-2-9(16,3-5-14)4-7-15/h16H,1-8,14H2
InChIKeyDOPFRASYHSIENQ-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.11
Rot. Bonds3

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

4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol (PubChem CID 83919438) has the molecular formula C10H19F3N2O and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
PubChem CID83919438
Molecular FormulaC10H19F3N2O
Molecular Weight240.27 g/mol
Exact Mass240.14
IUPAC Name4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
SMILESNCCC1(O)CCCN(CC(F)(F)F)CC1
InChIInChI=1S/C10H19F3N2O/c11-10(12,13)8-15-6-1-2-9(16,3-5-14)4-7-15/h16H,1-8,14H2
InChIKeyDOPFRASYHSIENQ-UHFFFAOYSA-N
XLogP1.11
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.11
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-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-Ethyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077505
1-Propyl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077512

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The IUPAC name of 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol (CID 83919438) is 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol.
What is the SMILES notation for 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The canonical SMILES for 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol is NCCC1(O)CCCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
The InChIKey is DOPFRASYHSIENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3N2O/c11-10(12,13)8-15-6-1-2-9(16,3-5-14)4-7-15/h16H,1-8,14H2.
What are the key properties of 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol?
4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol has a molecular weight of 240.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol is sourced from PubChem (CID 83919438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).