2-aminoheptyl 2,2,2-trifluoroacetate

C9H16F3NO2 — CID 174649969

IUPAC2-aminoheptyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)COC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-3-4-5-7(13)6-15-8(14)9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyDLUYXWSYIPNXES-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.00
Rot. Bonds6

About 2-aminoheptyl 2,2,2-trifluoroacetate

2-aminoheptyl 2,2,2-trifluoroacetate (PubChem CID 174649969) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is 2-aminoheptyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-aminoheptyl 2,2,2-trifluoroacetate
PubChem CID174649969
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Name2-aminoheptyl 2,2,2-trifluoroacetate
SMILESCCCCCC(N)COC(=O)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-2-3-4-5-7(13)6-15-8(14)9(10,11)12/h7H,2-6,13H2,1H3
InChIKeyDLUYXWSYIPNXES-UHFFFAOYSA-N
XLogP2.00
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Clavaminol F
CID 44424877
2-Aminododecan-3-yl acetate
CID 162975572
[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate
CID 10199866
3-Aminohexyl 2,2,2-trifluoroacetate
CID 57114674
Ethyl 2-amino-6,6,6-trifluorohexanoate
CID 66518203
(S)-1-(docosyloxy)-1-oxopropan-2-aminium 2,2,2-trifluoroacetate
CID 86655002
4,7-Diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
CID 87299929
4,7-Diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87300323
4,7-Diaminoheptyl 2,2,2-trifluoroacetate
CID 87766230
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
1-Aminooctyl 2,2,2-trifluoroacetate
CID 92035733
5-Aminohexyl 2,2,2-trifluoroacetate
CID 123153600

Frequently Asked Questions

What is the IUPAC name of 2-aminoheptyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-aminoheptyl 2,2,2-trifluoroacetate (CID 174649969) is 2-aminoheptyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-aminoheptyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-aminoheptyl 2,2,2-trifluoroacetate is CCCCCC(N)COC(=O)C(F)(F)F.
What is the InChIKey of 2-aminoheptyl 2,2,2-trifluoroacetate?
The InChIKey is DLUYXWSYIPNXES-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-2-3-4-5-7(13)6-15-8(14)9(10,11)12/h7H,2-6,13H2,1H3.
What are the key properties of 2-aminoheptyl 2,2,2-trifluoroacetate?
2-aminoheptyl 2,2,2-trifluoroacetate has a molecular weight of 227.23 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoheptyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 174649969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).