4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine

C11H12Cl2FN — CID 170495569

IUPAC4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H12Cl2FN/c1-15-5-3-2-4-8-6-9(12)11(14)10(13)7-8/h2,4,6-7,15H,3,5H2,1H3
InChIKeySLBONBCRRBOTQN-UHFFFAOYSA-N
MW248.13 g/mol
LogP3.76
Rot. Bonds4

About 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine

4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine (PubChem CID 170495569) has the molecular formula C11H12Cl2FN and a molecular weight of 248.13 g/mol. Its IUPAC name is 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
PubChem CID170495569
Molecular FormulaC11H12Cl2FN
Molecular Weight248.13 g/mol
Exact Mass247.03
IUPAC Name4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H12Cl2FN/c1-15-5-3-2-4-8-6-9(12)11(14)10(13)7-8/h2,4,6-7,15H,3,5H2,1H3
InChIKeySLBONBCRRBOTQN-UHFFFAOYSA-N
XLogP3.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-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

3-(3,5-dichloro-4-fluorophenyl)-N-methylprop-2-en-1-amine
CID 169473411
4-(3-chloro-4-fluorophenyl)-N-methylbut-3-en-1-amine
CID 170495335
2-chloro-6-methyl-4-[4-(methylamino)but-1-enyl]phenol
CID 170495653
3-chloro-5-[4-(methylamino)but-1-enyl]aniline
CID 170495443
4-[3-chloro-5-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496242
4-(3-fluoro-5-methylphenyl)-N-methylbut-3-en-1-amine
CID 79705493
2,6-difluoro-4-[4-(methylamino)but-1-enyl]benzaldehyde
CID 170496067
4-(3-chloro-4-isothiocyanatophenyl)-N-methylbut-3-en-1-amine
CID 170496133
N-methyl-4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 170496221
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496555
4-(2-chloro-4-pyridinyl)-N-methylbut-3-en-1-amine
CID 170495263
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
CID 170496369

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The IUPAC name of 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine (CID 170495569) is 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine is CNCCC=Cc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
The InChIKey is SLBONBCRRBOTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FN/c1-15-5-3-2-4-8-6-9(12)11(14)10(13)7-8/h2,4,6-7,15H,3,5H2,1H3.
What are the key properties of 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine?
4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine has a molecular weight of 248.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-4-fluorophenyl)-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170495569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).