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

C11H21F3N2O — CID 107403939

IUPAC1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
SMILESCC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)9(11(12,13)14)16-6-3-4-10(2,17)5-7-16/h8-9,17H,3-7,15H2,1-2H3
InChIKeyCNZIIASBPWALCU-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.50
Rot. Bonds2

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

1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol (PubChem CID 107403939) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
PubChem CID107403939
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
SMILESCC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F
InChIInChI=1S/C11H21F3N2O/c1-8(15)9(11(12,13)14)16-6-3-4-10(2,17)5-7-16/h8-9,17H,3-7,15H2,1-2H3
InChIKeyCNZIIASBPWALCU-UHFFFAOYSA-N
XLogP1.50
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.30
LogP ≤ 51.50
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-trifluoropentan-2-yl)-4-methylazepan-4-ol
CID 107403799
1-(3-Amino-1,1,1-trifluoropropan-2-yl)-4-methylazepan-4-ol
CID 107403813
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-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol (CID 107403939) is 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol is CC(N)C(N1CCCC(C)(O)CC1)C(F)(F)F.
What is the InChIKey of 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The InChIKey is CNZIIASBPWALCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-8(15)9(11(12,13)14)16-6-3-4-10(2,17)5-7-16/h8-9,17H,3-7,15H2,1-2H3.
What are the key properties of 1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
1-(3-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol has a molecular weight of 254.30 g/mol, XLogP of 1.50, 2 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-trifluorobutan-2-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107403939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).