N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide

C12H15ClFNO2 — CID 115186572

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17)
InChIKeyLIUOPMRSLJUWRE-UHFFFAOYSA-N
MW259.71 g/mol
LogP2.11
Rot. Bonds5

About N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide

N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide (PubChem CID 115186572) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
PubChem CID115186572
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
SMILESCCC(CO)C(=O)NCc1cc(Cl)ccc1F
InChIInChI=1S/C12H15ClFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17)
InChIKeyLIUOPMRSLJUWRE-UHFFFAOYSA-N
XLogP2.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186586
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
(2R)-2-[(5-chloro-2-fluorophenyl)methylamino]butan-1-ol
CID 96910013
N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
CID 115176410
N-[2-(2,4-difluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186704
methyl 2-[(5-chloro-2-fluorophenyl)methylamino]-3-methylpentanoate
CID 114841893
2-(5-chloro-2-fluorophenyl)-N-(2-hydroxyethyl)acetamide
CID 82475017
N-[(3-chlorophenyl)methyl]-2-ethylbutanamide
CID 17071149
2-(3-chlorophenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 17068388
2-(hydroxymethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186573
N-[(5-chloro-2-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784391
N-[(5-chloro-2-fluorophenyl)methyl]-3-sulfanylpropanamide
CID 115167873

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide (CID 115186572) is N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide is CCC(CO)C(=O)NCc1cc(Cl)ccc1F.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
The InChIKey is LIUOPMRSLJUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-2-8(7-16)12(17)15-6-9-5-10(13)3-4-11(9)14/h3-5,8,16H,2,6-7H2,1H3,(H,15,17).
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide?
N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide has a molecular weight of 259.71 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide is sourced from PubChem (CID 115186572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).