2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid

C14H20F3NO2 — CID 145300805

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid
SMILESCC(CC(NCC1=CCCC=C1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(8-14(15,16)17)7-12(13(19)20)18-9-11-5-3-2-4-6-11/h3,5-6,10,12,18H,2,4,7-9H2,1H3,(H,19,20)
InChIKeyCNJTVZIZHICMLD-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.28
Rot. Bonds7

About 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid

2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid (PubChem CID 145300805) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid
PubChem CID145300805
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid
SMILESCC(CC(NCC1=CCCC=C1)C(=O)O)CC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-10(8-14(15,16)17)7-12(13(19)20)18-9-11-5-3-2-4-6-11/h3,5-6,10,12,18H,2,4,7-9H2,1H3,(H,19,20)
InChIKeyCNJTVZIZHICMLD-UHFFFAOYSA-N
XLogP3.28
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid (CID 145300805) is 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid is CC(CC(NCC1=CCCC=C1)C(=O)O)CC(F)(F)F.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid?
The InChIKey is CNJTVZIZHICMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-10(8-14(15,16)17)7-12(13(19)20)18-9-11-5-3-2-4-6-11/h3,5-6,10,12,18H,2,4,7-9H2,1H3,(H,19,20).
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid?
2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid has a molecular weight of 291.31 g/mol, XLogP of 3.28, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylamino)-6,6,6-trifluoro-4-methylhexanoic acid is sourced from PubChem (CID 145300805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).