3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid

C13H18FNO2 — CID 117042443

IUPAC3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCN(Cc1ccccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,8-12(16)17)15(3)9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyPUXZTCVDNVMULZ-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.51
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid

3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid (PubChem CID 117042443) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
PubChem CID117042443
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
SMILESCN(Cc1ccccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C13H18FNO2/c1-13(2,8-12(16)17)15(3)9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H,16,17)
InChIKeyPUXZTCVDNVMULZ-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluorophenyl)methyl-methylcarbamic acid
CID 115171049
4-[[(2-fluorophenyl)methyl-methylcarbamoyl]amino]-3-hydroxy-3-methylbutanoic acid
CID 66001414
2-[2-(2-fluorophenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128165
3-methyl-3-[methyl-[(2,3,4-trimethylphenyl)methyl]amino]butanoic acid
CID 117042453
3-[2-(2-bromophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042497
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
N-[(2-fluorophenyl)methyl]-N-methylbenzamide
CID 60628244
2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750
4-[(2-fluorophenyl)methyl-methylamino]benzoic acid
CID 39359993
2-[carboxymethyl-[(2-fluorophenyl)methyl-methylcarbamoyl]amino]acetic acid
CID 63645119
3-[(2-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 61412681
N-[(2-fluorophenyl)methyl]-N-methyl-2,2-diphenylacetamide
CID 4803955

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid?
The IUPAC name of 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid (CID 117042443) is 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid?
The canonical SMILES for 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid is CN(Cc1ccccc1F)C(C)(C)CC(=O)O.
What is the InChIKey of 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid?
The InChIKey is PUXZTCVDNVMULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,8-12(16)17)15(3)9-10-6-4-5-7-11(10)14/h4-7H,8-9H2,1-3H3,(H,16,17).
What are the key properties of 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid?
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid has a molecular weight of 239.29 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 117042443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).