2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid

C14H17F4NO2 — CID 87759979

IUPAC2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
SMILESCC(CCc1c(F)c(F)cc(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H17F4NO2/c1-7(4-8(6-19)14(20)21)2-3-9-12(17)10(15)5-11(16)13(9)18/h5,7-8H,2-4,6,19H2,1H3,(H,20,21)
InChIKeyJYDHODBYHSSUGD-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.86
Rot. Bonds7

About 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid

2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid (PubChem CID 87759979) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
PubChem CID87759979
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
SMILESCC(CCc1c(F)c(F)cc(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H17F4NO2/c1-7(4-8(6-19)14(20)21)2-3-9-12(17)10(15)5-11(16)13(9)18/h5,7-8H,2-4,6,19H2,1H3,(H,20,21)
InChIKeyJYDHODBYHSSUGD-UHFFFAOYSA-N
XLogP2.86
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
CID 87760829
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-methyl-6-(2,3,6-triethoxyphenyl)hexanoic acid
CID 69269613
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-7-(2,6-diethoxyphenyl)-4-methylheptanoic acid
CID 69268091
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
2-(aminomethyl)-4-ethyl-7-(2,3,5,6-tetrahydroxyphenyl)heptanoic acid
CID 87759622
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-(aminomethyl)-4-methyl-7-[2,3,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87759970

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid (CID 87759979) is 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid is CC(CCc1c(F)c(F)cc(F)c1F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid?
The InChIKey is JYDHODBYHSSUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-7(4-8(6-19)14(20)21)2-3-9-12(17)10(15)5-11(16)13(9)18/h5,7-8H,2-4,6,19H2,1H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid has a molecular weight of 307.29 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid is sourced from PubChem (CID 87759979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).