6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid

C14H19ClFNO2 — CID 112652751

IUPAC6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cccc(F)c1Cl)CCC(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(16)14(11)15/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeySAWXORFHUJIJQC-UHFFFAOYSA-N
MW287.76 g/mol
LogP3.46
Rot. Bonds8

About 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid

6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid (PubChem CID 112652751) has the molecular formula C14H19ClFNO2 and a molecular weight of 287.76 g/mol. Its IUPAC name is 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
PubChem CID112652751
Molecular FormulaC14H19ClFNO2
Molecular Weight287.76 g/mol
Exact Mass287.11
IUPAC Name6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cccc(F)c1Cl)CCC(=O)O
InChIInChI=1S/C14H19ClFNO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(16)14(11)15/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeySAWXORFHUJIJQC-UHFFFAOYSA-N
XLogP3.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.76
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896
6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
N-[(2-chloro-3-fluorophenyl)methyl]-3-methylsulfinylbutan-1-amine
CID 113490461
6-[(5-chloro-2-nitrophenyl)methylamino]-4-methylhexanoic acid
CID 79555356
2-[(2-chloro-3-fluorophenyl)methylamino]ethylurea
CID 112652234
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
6-[[2-(4-chloroanilino)-2-oxoethyl]amino]-4-methylhexanoic acid
CID 65289552
1-(2-chloro-3-fluorophenyl)-4-methylpentan-3-one
CID 112652607
N-[(2-chloro-3-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 112651869
N-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 112652160

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid (CID 112652751) is 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1cccc(F)c1Cl)CCC(=O)O.
What is the InChIKey of 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is SAWXORFHUJIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(16)14(11)15/h2-4,10,17H,5-9H2,1H3,(H,18,19).
What are the key properties of 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid?
6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 287.76 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 112652751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).