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

C14H17F4NO2 — CID 87760829

IUPAC2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
SMILESCC(CCc1cc(F)c(F)c(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H17F4NO2/c1-7(4-9(6-19)14(20)21)2-3-8-5-10(15)12(17)13(18)11(8)16/h5,7,9H,2-4,6,19H2,1H3,(H,20,21)
InChIKeySYJALCGSHGHMHJ-UHFFFAOYSA-N
MW307.29 g/mol
LogP2.86
Rot. Bonds7

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

2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid (PubChem CID 87760829) has the molecular formula C14H17F4NO2 and a molecular weight of 307.29 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
PubChem CID87760829
Molecular FormulaC14H17F4NO2
Molecular Weight307.29 g/mol
Exact Mass307.12
IUPAC Name2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid
SMILESCC(CCc1cc(F)c(F)c(F)c1F)CC(CN)C(=O)O
InChIInChI=1S/C14H17F4NO2/c1-7(4-9(6-19)14(20)21)2-3-8-5-10(15)12(17)13(18)11(8)16/h5,7,9H,2-4,6,19H2,1H3,(H,20,21)
InChIKeySYJALCGSHGHMHJ-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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-4-methyl-6-(2,3,5,6-tetrafluorophenyl)hexanoic acid
CID 87759979
2-(aminomethyl)-6-[2,5-bis(trifluoromethyl)phenyl]-4-methylhexanoic acid
CID 87759762
2-(aminomethyl)-7-(2,5-dihydroxyphenyl)-4-methylheptanoic acid
CID 69266992
1-(3,3-difluoropropyl)-2,3,4,5-tetrafluorobenzene
CID 91063618
2-(aminomethyl)-4-methyl-6-(2,3,6-trimethylphenyl)hexanoic acid
CID 69269511
2-(aminomethyl)-4-methyl-7-[2,4,6-tris(trifluoromethoxy)phenyl]heptanoic acid
CID 87761005
2-(aminomethyl)-4-methyl-7-[2,3,5-tris(trifluoromethyl)phenyl]heptanoic acid
CID 87760666
2-(aminomethyl)-4-[(2,3,5-trifluorophenyl)methyl]hexanoic acid
CID 11219971
2-(aminomethyl)-4-methyl-7-(2,3,6-trihydroxyphenyl)heptanoic acid
CID 87760157
2-(aminomethyl)-7-(2,5-dimethoxyphenyl)-4-methylheptanoic acid
CID 69269674
2-(aminomethyl)-4-(3,5-difluorophenyl)pentanoic acid
CID 69269835
2-(aminomethyl)-4-methyl-5-(2,3,4-trihydroxyphenyl)pentanoic acid
CID 87760629

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The IUPAC name of 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid (CID 87760829) is 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The canonical SMILES for 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid is CC(CCc1cc(F)c(F)c(F)c1F)CC(CN)C(=O)O.
What is the InChIKey of 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
The InChIKey is SYJALCGSHGHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4NO2/c1-7(4-9(6-19)14(20)21)2-3-8-5-10(15)12(17)13(18)11(8)16/h5,7,9H,2-4,6,19H2,1H3,(H,20,21).
What are the key properties of 2-(aminomethyl)-4-methyl-6-(2,3,4,5-tetrafluorophenyl)hexanoic acid?
2-(aminomethyl)-4-methyl-6-(2,3,4,5-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-(2,3,4,5-tetrafluorophenyl)hexanoic acid is sourced from PubChem (CID 87760829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).