6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid

C14H19F2NO2 — CID 65289896

IUPAC6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cccc(F)c1F)CCC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(15)14(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeyUQKNNLUQELHWPO-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.95
Rot. Bonds8

About 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid

6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid (PubChem CID 65289896) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
PubChem CID65289896
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
SMILESCC(CCNCc1cccc(F)c1F)CCC(=O)O
InChIInChI=1S/C14H19F2NO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(15)14(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19)
InChIKeyUQKNNLUQELHWPO-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
6-[(2-chloro-3-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 112652751
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
5-[[2-(2,3-difluorophenyl)acetyl]amino]hexanoic acid
CID 82855066
4-[(2-fluorophenyl)methylamino]-2-methylbutanoic acid
CID 115220769
6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
ethyl 4-[(2,3-difluorophenyl)methylamino]butanoate
CID 60720227
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
3-[(2,3-difluorophenyl)methylamino]-N-(2-methoxyethyl)propanamide
CID 115618231
N-[(2,3-difluorophenyl)methyl]-2-methylsulfinylethanamine
CID 115632625
(E)-N-[(2,3-difluorophenyl)methyl]pent-3-en-1-amine
CID 115629131

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid (CID 65289896) is 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid is CC(CCNCc1cccc(F)c1F)CCC(=O)O.
What is the InChIKey of 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid?
The InChIKey is UQKNNLUQELHWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-10(5-6-13(18)19)7-8-17-9-11-3-2-4-12(15)14(11)16/h2-4,10,17H,5-9H2,1H3,(H,18,19).
What are the key properties of 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid?
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid has a molecular weight of 271.31 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).