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

C11H21F3N2O — CID 107403982

IUPAC1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O/c1-10(17)4-2-7-16(8-5-10)9(3-6-15)11(12,13)14/h9,17H,2-8,15H2,1H3
InChIKeyTZEUPTPGQUHSNG-UHFFFAOYSA-N
MW254.30 g/mol
LogP1.50
Rot. Bonds3

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

1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol (PubChem CID 107403982) has the molecular formula C11H21F3N2O and a molecular weight of 254.30 g/mol. Its IUPAC name is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
PubChem CID107403982
Molecular FormulaC11H21F3N2O
Molecular Weight254.30 g/mol
Exact Mass254.16
IUPAC Name1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(C(CCN)C(F)(F)F)CC1
InChIInChI=1S/C11H21F3N2O/c1-10(17)4-2-7-16(8-5-10)9(3-6-15)11(12,13)14/h9,17H,2-8,15H2,1H3
InChIKeyTZEUPTPGQUHSNG-UHFFFAOYSA-N
XLogP1.50
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

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
4-[5-(4,4-Difluoro-5-methylazepan-1-yl)hexan-2-ylamino]-2-methylbutan-2-ol
CID 169619301
5,5-Difluoro-4-methylazepan-4-ol
CID 176271122
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
6,6,6-Trifluoro-3-methyl-1-(propan-2-ylamino)hexan-3-ol
CID 65984806
4-(Difluoromethyl)-1-ethylazepan-4-ol
CID 80604272
4-(Difluoromethyl)-1-propylazepan-4-ol
CID 80604273
4-(Difluoromethyl)-1-propan-2-ylazepan-4-ol
CID 80604393

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The IUPAC name of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol (CID 107403982) is 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol is CC1(O)CCCN(C(CCN)C(F)(F)F)CC1.
What is the InChIKey of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
The InChIKey is TZEUPTPGQUHSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N2O/c1-10(17)4-2-7-16(8-5-10)9(3-6-15)11(12,13)14/h9,17H,2-8,15H2,1H3.
What are the key properties of 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol?
1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol has a molecular weight of 254.30 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-1,1,1-trifluorobutan-2-yl)-4-methylazepan-4-ol is sourced from PubChem (CID 107403982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).