3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine

C11H12Cl2FN — CID 107887459

IUPAC3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine
SMILESFc1cc(CNC2CC(Cl)C2)ccc1Cl
InChIInChI=1S/C11H12Cl2FN/c12-8-4-9(5-8)15-6-7-1-2-10(13)11(14)3-7/h1-3,8-9,15H,4-6H2
InChIKeyMTUDKTNWZAZWST-UHFFFAOYSA-N
MW248.13 g/mol
LogP3.34
Rot. Bonds3

About 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine

3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine (PubChem CID 107887459) has the molecular formula C11H12Cl2FN and a molecular weight of 248.13 g/mol. Its IUPAC name is 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine
PubChem CID107887459
Molecular FormulaC11H12Cl2FN
Molecular Weight248.13 g/mol
Exact Mass247.03
IUPAC Name3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine
SMILESFc1cc(CNC2CC(Cl)C2)ccc1Cl
InChIInChI=1S/C11H12Cl2FN/c12-8-4-9(5-8)15-6-7-1-2-10(13)11(14)3-7/h1-3,8-9,15H,4-6H2
InChIKeyMTUDKTNWZAZWST-UHFFFAOYSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chloro-3-fluorophenyl)methyl]-1-oxothian-4-amine
CID 113479791
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
N-[(4-chloro-3-fluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 113243621
3-chloro-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutan-1-amine
CID 103050005
N-[(4-chloro-3-fluorophenyl)methyl]-2,4-dimethylcyclohexan-1-amine
CID 63994116
N-[(3-chloro-4-fluorophenyl)methyl]-3-(4-fluorophenyl)cyclobutan-1-amine
CID 62537092
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
N-[[3-[(4-chloro-3-fluorophenyl)methyl]-3-bicyclo[3.1.0]hexanyl]methyl]cyclopropanamine
CID 107897555
1-chloro-4-[(3-chlorocyclopentyl)methyl]-2-fluorobenzene
CID 107888265
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115908020
N-[(4-chloro-3-fluorophenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411830

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine (CID 107887459) is 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine is Fc1cc(CNC2CC(Cl)C2)ccc1Cl.
What is the InChIKey of 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine?
The InChIKey is MTUDKTNWZAZWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2FN/c12-8-4-9(5-8)15-6-7-1-2-10(13)11(14)3-7/h1-3,8-9,15H,4-6H2.
What are the key properties of 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine?
3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine has a molecular weight of 248.13 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-chloro-3-fluorophenyl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 107887459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).