2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate

C10H18F3NO2 — CID 153321763

IUPAC2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(2)6-16-9(15)5-3-4-8(14)10(11,12)13/h7-8H,3-6,14H2,1-2H3/t8-/m0/s1
InChIKeyMKYRANTWOSFQSK-QMMMGPOBSA-N
MW241.25 g/mol
LogP2.25
Rot. Bonds6

About 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate

2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate (PubChem CID 153321763) has the molecular formula C10H18F3NO2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate.

Molecular Properties

Compound Name2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
PubChem CID153321763
Molecular FormulaC10H18F3NO2
Molecular Weight241.25 g/mol
Exact Mass241.13
IUPAC Name2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate
SMILESCC(C)COC(=O)CCC[C@H](N)C(F)(F)F
InChIInChI=1S/C10H18F3NO2/c1-7(2)6-16-9(15)5-3-4-8(14)10(11,12)13/h7-8H,3-6,14H2,1-2H3/t8-/m0/s1
InChIKeyMKYRANTWOSFQSK-QMMMGPOBSA-N
XLogP2.25
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoroethyl 5,6-diaminohexanoate
CID 87578469
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
tert-butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321767
2-methylpropyl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321768
propan-2-yl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321771
propan-2-yl (5R)-5-amino-6,6,6-trifluorohexanoate
CID 153321772
butyl (5S)-5-amino-6,6,6-trifluorohexanoate
CID 153321773

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The IUPAC name of 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate (CID 153321763) is 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate.
What is the SMILES notation for 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The canonical SMILES for 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate is CC(C)COC(=O)CCC[C@H](N)C(F)(F)F.
What is the InChIKey of 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate?
The InChIKey is MKYRANTWOSFQSK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H18F3NO2/c1-7(2)6-16-9(15)5-3-4-8(14)10(11,12)13/h7-8H,3-6,14H2,1-2H3/t8-/m0/s1.
What are the key properties of 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate?
2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate has a molecular weight of 241.25 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (5S)-5-amino-6,6,6-trifluorohexanoate is sourced from PubChem (CID 153321763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).