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

C12H14Cl2FN — CID 107887602

IUPACN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine
SMILESFc1cc(CNC2(CCl)CCC2)ccc1Cl
InChIInChI=1S/C12H14Cl2FN/c13-8-12(4-1-5-12)16-7-9-2-3-10(14)11(15)6-9/h2-3,6,16H,1,4-5,7-8H2
InChIKeyCNYGZFOCCHWWHH-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.73
Rot. Bonds4

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

N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine (PubChem CID 107887602) has the molecular formula C12H14Cl2FN and a molecular weight of 262.15 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine
PubChem CID107887602
Molecular FormulaC12H14Cl2FN
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC NameN-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine
SMILESFc1cc(CNC2(CCl)CCC2)ccc1Cl
InChIInChI=1S/C12H14Cl2FN/c13-8-12(4-1-5-12)16-7-9-2-3-10(14)11(15)6-9/h2-3,6,16H,1,4-5,7-8H2
InChIKeyCNYGZFOCCHWWHH-UHFFFAOYSA-N
XLogP3.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.73
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-(chloromethyl)cyclopentan-1-amine
CID 107887426
[1-[(3-bromo-4-chlorophenyl)methylamino]cyclobutyl]methanol
CID 115909414
1-(chloromethyl)-N-[(2,6-dichlorophenyl)methyl]cyclopentan-1-amine
CID 65025996
N-[(4-chloro-3-fluorophenyl)methyl]-1-cyclohexylmethanamine
CID 63423058
N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylcyclopentan-1-amine
CID 79861962
N-[(4-bromo-2-fluorophenyl)methyl]-1-(chloromethyl)cyclohexan-1-amine
CID 65024824
[1-[(3-fluoro-4-methylphenyl)methylamino]cyclopentyl]methanol
CID 63645721
N-[(4-chloro-3-fluorophenyl)methyl]-4-(chloromethyl)aniline
CID 107887420
[1-[(3,4-dichlorophenyl)methylamino]cyclopropyl]methanol
CID 115763060
4-(chloromethyl)-N-(2,3-dihydro-1H-inden-5-ylmethyl)oxan-4-amine
CID 106299678
1-(chloromethyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexan-1-amine
CID 65025042
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 106306268

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine?
The IUPAC name of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine (CID 107887602) is N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine?
The canonical SMILES for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine is Fc1cc(CNC2(CCl)CCC2)ccc1Cl.
What is the InChIKey of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine?
The InChIKey is CNYGZFOCCHWWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FN/c13-8-12(4-1-5-12)16-7-9-2-3-10(14)11(15)6-9/h2-3,6,16H,1,4-5,7-8H2.
What are the key properties of N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine?
N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine has a molecular weight of 262.15 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorophenyl)methyl]-1-(chloromethyl)cyclobutan-1-amine is sourced from PubChem (CID 107887602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).