1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol

C12H23F3N2O — CID 107403799

IUPAC1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol
SMILESCCC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-3-9(16)10(12(13,14)15)17-7-4-5-11(2,18)6-8-17/h9-10,18H,3-8,16H2,1-2H3
InChIKeyBVUXOYMBBWLIIN-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds3

About 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol

1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol (PubChem CID 107403799) has the molecular formula C12H23F3N2O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol
PubChem CID107403799
Molecular FormulaC12H23F3N2O
Molecular Weight268.32 g/mol
Exact Mass268.18
IUPAC Name1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol
SMILESCCC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F
InChIInChI=1S/C12H23F3N2O/c1-3-9(16)10(12(13,14)15)17-7-4-5-11(2,18)6-8-17/h9-10,18H,3-8,16H2,1-2H3
InChIKeyBVUXOYMBBWLIIN-UHFFFAOYSA-N
XLogP1.89
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4,4-Difluoro-5-methylazepan-1-yl)hexan-2-ylamino]-2-methylbutan-2-ol
CID 169619301
1-Propan-2-yl-4-(trifluoromethyl)azepan-4-ol
CID 65077123
1-Propan-2-yl-4-(3,3,3-trifluoropropyl)azepan-4-ol
CID 65077421
4-(Difluoromethyl)-1-propan-2-ylazepan-4-ol
CID 80604393
4-(Aminomethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 83918073
4-(2-Aminoethyl)-1-(2,2,2-trifluoroethyl)azepan-4-ol
CID 83919438
3-(Aminomethyl)-6-[propan-2-yl(2,2,2-trifluoroethyl)amino]hexan-3-ol
CID 106811239
1-(3-Amino-1,1,1-trifluoropropan-2-yl)-4-methylazepan-4-ol
CID 107403813
1-(3-Amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
CID 107403939
1-(4-Amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
CID 107403982
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-4-methylazepan-4-ol
CID 107403994
3-[4-Hydroxy-4-(trifluoromethyl)azepan-1-yl]butanethioamide
CID 112737656

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol (CID 107403799) is 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol is CCC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol?
The InChIKey is BVUXOYMBBWLIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N2O/c1-3-9(16)10(12(13,14)15)17-7-4-5-11(2,18)6-8-17/h9-10,18H,3-8,16H2,1-2H3.
What are the key properties of 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol?
1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol has a molecular weight of 268.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,1,1-trifluoropentan-2-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107403799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).