N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine

C13H16Cl2FN — CID 103050095

IUPACN-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(Cl)cc1CN(CCCl)C1CCC1
InChIInChI=1S/C13H16Cl2FN/c14-6-7-17(12-2-1-3-12)9-10-8-11(15)4-5-13(10)16/h4-5,8,12H,1-3,6-7,9H2
InChIKeyRHPFOSZMDJOLDH-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.07
Rot. Bonds5

About N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine

N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine (PubChem CID 103050095) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
PubChem CID103050095
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC NameN-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
SMILESFc1ccc(Cl)cc1CN(CCCl)C1CCC1
InChIInChI=1S/C13H16Cl2FN/c14-6-7-17(12-2-1-3-12)9-10-8-11(15)4-5-13(10)16/h4-5,8,12H,1-3,6-7,9H2
InChIKeyRHPFOSZMDJOLDH-UHFFFAOYSA-N
XLogP4.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]cyclohexanamine
CID 65318354
N-(3-bromopropyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050093
N-(2-bromoethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclopropanamine
CID 103050016
N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
CID 63387646
2-[(4-chloro-2-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 114858042
N-(2-chloroethyl)-N-[(3-chlorophenyl)methyl]cyclopentanamine
CID 63389670
N-(2-chloroethyl)-N-[(4-chlorophenyl)methyl]cyclopropanamine
CID 63387371
N'-cyclopropyl-N'-[(2,5-dichlorophenyl)methyl]ethane-1,2-diamine
CID 66568165
N-(2-bromoethyl)-N-[(2,5-difluorophenyl)methyl]cyclopentanamine
CID 80672624
N-[(3-bromo-2,6-difluorophenyl)methyl]-N-(2-chloroethyl)cyclobutanamine
CID 106272497
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine (CID 103050095) is N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine is Fc1ccc(Cl)cc1CN(CCCl)C1CCC1.
What is the InChIKey of N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
The InChIKey is RHPFOSZMDJOLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-6-7-17(12-2-1-3-12)9-10-8-11(15)4-5-13(10)16/h4-5,8,12H,1-3,6-7,9H2.
What are the key properties of N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine?
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine has a molecular weight of 276.18 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine is sourced from PubChem (CID 103050095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).