3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid

C12H15ClFNO2 — CID 117042364

IUPAC3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
SMILESCN(c1cc(Cl)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,7-11(16)17)15(3)10-6-8(13)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyBGFSMXQRZWPHTG-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.17
Rot. Bonds4

About 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid

3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid (PubChem CID 117042364) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid.

Molecular Properties

Compound Name3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
PubChem CID117042364
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid
SMILESCN(c1cc(Cl)ccc1F)C(C)(C)CC(=O)O
InChIInChI=1S/C12H15ClFNO2/c1-12(2,7-11(16)17)15(3)10-6-8(13)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyBGFSMXQRZWPHTG-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chloro-4-fluorophenyl)-3-(dimethylamino)butanoic acid
CID 64528554
3-[2-(5-bromo-2-fluorophenyl)ethyl-methylamino]-3-methylbutanoic acid
CID 117042482
3-(3-bromo-N-methylanilino)-3-methylbutanoic acid
CID 117042384
5-chloro-N-ethyl-2-fluoro-N-methylaniline
CID 115259333
2-[tert-butyl-(4-chloro-2-fluorophenyl)sulfonylamino]acetic acid
CID 79268453
3-[1H-indol-3-yl(methyl)amino]-3-methylbutanoic acid
CID 117042352
4-amino-N-(5-chloro-2-fluorophenyl)-N-methylbutanamide
CID 115155218
3-[(2-fluorophenyl)methyl-methylamino]-3-methylbutanoic acid
CID 117042443
3-amino-1-(5-chloro-2-fluorophenyl)-1-methylurea
CID 115192535
3-(3-chloro-4-fluorophenyl)-3-pyrrolidin-1-ylbutanoic acid
CID 64527170
3-[(4-chloro-2-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 64701850
3-(2-chloro-3,4-difluorophenyl)-3-methylbutanoic acid
CID 117374834

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid?
The IUPAC name of 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid (CID 117042364) is 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid.
What is the SMILES notation for 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid?
The canonical SMILES for 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid is CN(c1cc(Cl)ccc1F)C(C)(C)CC(=O)O.
What is the InChIKey of 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid?
The InChIKey is BGFSMXQRZWPHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-12(2,7-11(16)17)15(3)10-6-8(13)4-5-9(10)14/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid?
3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid has a molecular weight of 259.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-fluoro-N-methylanilino)-3-methylbutanoic acid is sourced from PubChem (CID 117042364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).