4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine

C12H13ClFN — CID 170464129

IUPAC4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H13ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,4,6H2,1-2H3
InChIKeyMQHXQBJRNRUOFF-UHFFFAOYSA-N
MW225.69 g/mol
LogP2.75
Rot. Bonds2

About 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine

4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine (PubChem CID 170464129) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
PubChem CID170464129
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(F)c(C)cc1Cl
InChIInChI=1S/C12H13ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,4,6H2,1-2H3
InChIKeyMQHXQBJRNRUOFF-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-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-(5-chloro-2-methylphenyl)-N-methylbut-3-yn-1-amine
CID 170463823
2-chloro-4-fluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464238
4-(2-chloro-3-fluorophenyl)-N-methylbut-3-yn-1-amine
CID 170463861
4-(2-chloro-5-fluoro-3-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170464044
2,4-difluoro-6-[4-(methylamino)but-1-ynyl]phenol
CID 170464240
3-(2-chloro-5-fluoro-4-methylphenyl)-N-methylpropan-1-amine
CID 116924706
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbutan-1-amine
CID 116924844
3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
4-(3,4-dichlorophenyl)-N-methylbut-3-yn-1-amine
CID 170463870
3,5-difluoro-4-[4-(methylamino)but-1-ynyl]phenol
CID 170464242
5-(2-chloro-4,5-difluorophenyl)pent-4-yn-1-ol
CID 107476752
6-chloro-4-[4-(methylamino)but-1-ynyl]pyridazin-3-amine
CID 170464082

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine (CID 170464129) is 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(F)c(C)cc1Cl.
What is the InChIKey of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is MQHXQBJRNRUOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-9-7-11(13)10(8-12(9)14)5-3-4-6-15-2/h7-8,15H,4,6H2,1-2H3.
What are the key properties of 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine?
4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 225.69 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-fluoro-4-methylphenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170464129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).