(1-amino-4-fluoro-4-methylpentyl) acetate

C8H16FNO2 — CID 118005606

IUPAC(1-amino-4-fluoro-4-methylpentyl) acetate
SMILESCC(=O)OC(N)CCC(C)(C)F
InChIInChI=1S/C8H16FNO2/c1-6(11)12-7(10)4-5-8(2,3)9/h7H,4-5,10H2,1-3H3
InChIKeyZXWXRYOAQPATAY-UHFFFAOYSA-N
MW177.22 g/mol
LogP1.36
Rot. Bonds4

About (1-amino-4-fluoro-4-methylpentyl) acetate

(1-amino-4-fluoro-4-methylpentyl) acetate (PubChem CID 118005606) has the molecular formula C8H16FNO2 and a molecular weight of 177.22 g/mol. Its IUPAC name is (1-amino-4-fluoro-4-methylpentyl) acetate.

Molecular Properties

Compound Name(1-amino-4-fluoro-4-methylpentyl) acetate
PubChem CID118005606
Molecular FormulaC8H16FNO2
Molecular Weight177.22 g/mol
Exact Mass177.12
IUPAC Name(1-amino-4-fluoro-4-methylpentyl) acetate
SMILESCC(=O)OC(N)CCC(C)(C)F
InChIInChI=1S/C8H16FNO2/c1-6(11)12-7(10)4-5-8(2,3)9/h7H,4-5,10H2,1-3H3
InChIKeyZXWXRYOAQPATAY-UHFFFAOYSA-N
XLogP1.36
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-aminobutyl acetate
CID 22643639
[(1R)-1-amino-2-methylsulfanylethyl] acetate
CID 174338893
copper;1,6-diaminohexyl acetate
CID 88783047
(1-hydroxy-1,1-dimethoxy-5,5-dimethylhexan-2-yl) acetate
CID 23194390
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
(1-amino-3-octoxypropyl) acetate
CID 20976940
2-acetyloxy-1,1-difluorobutane-1-sulfonic acid
CID 129070755
(1,1,1-trifluoro-3-methoxypropan-2-yl) acetate
CID 135252232
1,1,1,2,2-pentafluoropentan-3-yl acetate
CID 154326138
(5-acetyloxy-6,6-dimethylheptyl) acetate
CID 15812151
1-(3,3,3-trifluoropropylsulfanyl)propyl acetate
CID 174648385
2-acetyloxy-5,5-dimethylhexanoic acid
CID 174761452

Frequently Asked Questions

What is the IUPAC name of (1-amino-4-fluoro-4-methylpentyl) acetate?
The IUPAC name of (1-amino-4-fluoro-4-methylpentyl) acetate (CID 118005606) is (1-amino-4-fluoro-4-methylpentyl) acetate.
What is the SMILES notation for (1-amino-4-fluoro-4-methylpentyl) acetate?
The canonical SMILES for (1-amino-4-fluoro-4-methylpentyl) acetate is CC(=O)OC(N)CCC(C)(C)F.
What is the InChIKey of (1-amino-4-fluoro-4-methylpentyl) acetate?
The InChIKey is ZXWXRYOAQPATAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FNO2/c1-6(11)12-7(10)4-5-8(2,3)9/h7H,4-5,10H2,1-3H3.
What are the key properties of (1-amino-4-fluoro-4-methylpentyl) acetate?
(1-amino-4-fluoro-4-methylpentyl) acetate has a molecular weight of 177.22 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-4-fluoro-4-methylpentyl) acetate is sourced from PubChem (CID 118005606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).