2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid

C15H22FNO2 — CID 106490409

IUPAC2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H22FNO2/c1-14(2,3)7-8-15(10-17,13(18)19)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,17H2,1-3H3,(H,18,19)
InChIKeyDHKILJOAMHJFNR-UHFFFAOYSA-N
MW267.34 g/mol
LogP2.93
Rot. Bonds5

About 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid

2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid (PubChem CID 106490409) has the molecular formula C15H22FNO2 and a molecular weight of 267.34 g/mol. Its IUPAC name is 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
PubChem CID106490409
Molecular FormulaC15H22FNO2
Molecular Weight267.34 g/mol
Exact Mass267.16
IUPAC Name2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid
SMILESCC(C)(C)CCC(CN)(C(=O)O)c1cccc(F)c1
InChIInChI=1S/C15H22FNO2/c1-14(2,3)7-8-15(10-17,13(18)19)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,17H2,1-3H3,(H,18,19)
InChIKeyDHKILJOAMHJFNR-UHFFFAOYSA-N
XLogP2.93
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-2-(3-fluorophenyl)-5-methylsulfanylpentanoic acid
CID 106490428
2-(aminomethyl)-3-ethoxy-2-(3-fluorophenyl)propanoic acid
CID 106490477
2-(aminomethyl)-3-cyclopentyl-2-(3-fluorophenyl)propanoic acid
CID 106490422
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-6-hydroxyhexanoate
CID 106490298
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
2-(aminomethyl)-2-(3,5-difluorophenyl)-5-fluoropentanoic acid
CID 106490359
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propoxybutanoate
CID 106509489
ethyl 2-(aminomethyl)-4-cyclopropyl-2-(3-fluorophenyl)butanoate
CID 106490280
ethyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-methylsulfonylbutanoate
CID 106490287
methyl 2-(aminomethyl)-2-(3-fluorophenyl)-4-propan-2-yloxybutanoate
CID 106509496
2-(aminomethyl)-2-[3-(trifluoromethyl)phenyl]butanoic acid;hydrochloride
CID 69068250

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid?
The IUPAC name of 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid (CID 106490409) is 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid?
The canonical SMILES for 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid is CC(C)(C)CCC(CN)(C(=O)O)c1cccc(F)c1.
What is the InChIKey of 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid?
The InChIKey is DHKILJOAMHJFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO2/c1-14(2,3)7-8-15(10-17,13(18)19)11-5-4-6-12(16)9-11/h4-6,9H,7-8,10,17H2,1-3H3,(H,18,19).
What are the key properties of 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid?
2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid has a molecular weight of 267.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-2-(3-fluorophenyl)-5,5-dimethylhexanoic acid is sourced from PubChem (CID 106490409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).