butyl (5S)-5-amino-6,6,6-trifluorohexanoate

C10H18F3NO2 — CID 153321773

IUPACbutyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCCCCOC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-2-3-7-16-9(15)6-4-5-8(14)10(11,12)13/h8H,2-7,14H2,1H3/t8-/m0/s1
InChIKeySVEMUUBTNAYFAZ-QMMMGPOBSA-N
MW241.25 g/mol
LogP2.39
Rot. Bonds7

About butyl (5S)-5-amino-6,6,6-trifluorohexanoate

butyl (5S)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321773) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is butyl (5S)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Namebutyl (5S)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321773
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Namebutyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCCCCOC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-2-3-7-16-9(15)6-4-5-8(14)10(11,12)13/h8H,2-7,14H2,1H3/t8-/m0/s1
InChIKeySVEMUUBTNAYFAZ-QMMMGPOBSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.39
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

Ethyl 2-amino-6,6,6-trifluorohexanoate
CID 66518203
2,2,2-Trifluoroethyl 5,6-diaminohexanoate
CID 87578469
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
5-Aminohexyl 2,2,2-trifluoroacetate
CID 123153600
6-O-butyl 1-O-ethyl 2-amino-3-(trifluoromethyl)hexanedioate
CID 151311761
ethyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 152405664
methyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321758
methyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321759
propyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321760
tert-butyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321762
2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321763
tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321767

Frequently Asked Questions

What is the IUPAC name of butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of butyl (5S)-5-amino-6,6,6-trifluorohexanoate (CID 153321773) is butyl (5S)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for butyl (5S)-5-amino-6,6,6-trifluorohexanoate is CCCCOC(=O)CCC[C@H](N)C(F)(F)F.
What is the InChIKey of butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is SVEMUUBTNAYFAZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-2-3-7-16-9(15)6-4-5-8(14)10(11,12)13/h8H,2-7,14H2,1H3/t8-/m0/s1.
What are the key properties of butyl (5S)-5-amino-6,6,6-trifluorohexanoate?
butyl (5S)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 241.25 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (5S)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).