4-(2,3-difluoro-5-methylphenyl)butan-1-amine

C11H15F2N — CID 117288646

IUPAC4-(2,3-difluoro-5-methylphenyl)butan-1-amine
SMILESCc1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C11H15F2N/c1-8-6-9(4-2-3-5-14)11(13)10(12)7-8/h6-7H,2-5,14H2,1H3
InChIKeyXYHXHFXFJOYGIV-UHFFFAOYSA-N
MW199.24 g/mol
LogP2.55
Rot. Bonds4

About 4-(2,3-difluoro-5-methylphenyl)butan-1-amine

4-(2,3-difluoro-5-methylphenyl)butan-1-amine (PubChem CID 117288646) has the molecular formula C11H15F2N and a molecular weight of 199.24 g/mol. Its IUPAC name is 4-(2,3-difluoro-5-methylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,3-difluoro-5-methylphenyl)butan-1-amine
PubChem CID117288646
Molecular FormulaC11H15F2N
Molecular Weight199.24 g/mol
Exact Mass199.12
IUPAC Name4-(2,3-difluoro-5-methylphenyl)butan-1-amine
SMILESCc1cc(F)c(F)c(CCCCN)c1
InChIInChI=1S/C11H15F2N/c1-8-6-9(4-2-3-5-14)11(13)10(12)7-8/h6-7H,2-5,14H2,1H3
InChIKeyXYHXHFXFJOYGIV-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.24
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2,3-difluoro-5-methylphenyl)butan-1-amine 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

4-(3-fluoro-2-methoxy-5-methylphenyl)butan-1-amine
CID 117301941
(2S)-5-(2,3-difluoro-5-methylphenyl)pentan-2-amine
CID 90212679
4-(2,3,4,5-tetrafluorophenyl)butan-1-amine
CID 87970445
4-[2,3-difluoro-5-(1-fluoroethyl)phenyl]butan-1-amine
CID 117334201
4-[2,3-difluoro-5-(2-fluoropropan-2-yl)phenyl]butan-1-amine
CID 117365180
4-(3,5-difluoro-2-methylphenyl)butan-1-amine
CID 117288653
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
3-(2,3,5-trimethylphenyl)propan-1-amine
CID 117277650
3-(2,3-difluoro-5-methylsulfonylphenyl)propan-1-amine
CID 117375869
4-(3-bromo-5-ethyl-2-fluorophenyl)butan-1-amine
CID 117437788
3-(5-chloro-2-fluoro-3-methylphenyl)propan-1-amine
CID 84776580

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-difluoro-5-methylphenyl)butan-1-amine?
The IUPAC name of 4-(2,3-difluoro-5-methylphenyl)butan-1-amine (CID 117288646) is 4-(2,3-difluoro-5-methylphenyl)butan-1-amine.
What is the SMILES notation for 4-(2,3-difluoro-5-methylphenyl)butan-1-amine?
The canonical SMILES for 4-(2,3-difluoro-5-methylphenyl)butan-1-amine is Cc1cc(F)c(F)c(CCCCN)c1.
What is the InChIKey of 4-(2,3-difluoro-5-methylphenyl)butan-1-amine?
The InChIKey is XYHXHFXFJOYGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N/c1-8-6-9(4-2-3-5-14)11(13)10(12)7-8/h6-7H,2-5,14H2,1H3.
What are the key properties of 4-(2,3-difluoro-5-methylphenyl)butan-1-amine?
4-(2,3-difluoro-5-methylphenyl)butan-1-amine has a molecular weight of 199.24 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-difluoro-5-methylphenyl)butan-1-amine is sourced from PubChem (CID 117288646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).