N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine

C12H14Cl2FN — CID 63387646

IUPACN-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
SMILESFc1ccc(CN(CCCl)C2CC2)c(Cl)c1
InChIInChI=1S/C12H14Cl2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(15)7-12(9)14/h1-2,7,11H,3-6,8H2
InChIKeyRBORGNXKDSPXSK-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.68
Rot. Bonds5

About N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine

N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine (PubChem CID 63387646) has the molecular formula C12H14Cl2FN and a molecular weight of 262.15 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
PubChem CID63387646
Molecular FormulaC12H14Cl2FN
Molecular Weight262.15 g/mol
Exact Mass261.05
IUPAC NameN-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine
SMILESFc1ccc(CN(CCCl)C2CC2)c(Cl)c1
InChIInChI=1S/C12H14Cl2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(15)7-12(9)14/h1-2,7,11H,3-6,8H2
InChIKeyRBORGNXKDSPXSK-UHFFFAOYSA-N
XLogP3.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 53.68
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-bromoethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860916
2-[(2-chloro-4-fluorophenyl)methyl-cyclohexylamino]ethanol
CID 60694126
N-(3-bromopropyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclobutanamine
CID 102860157
3-[(2-chloro-4-fluorophenyl)methyl-cyclopropylamino]-N'-hydroxypropanimidamide
CID 54997772
N-(2-chloroethyl)-N-[(5-chloro-2-fluorophenyl)methyl]cyclobutanamine
CID 103050095
N-[(2-chloro-4-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63637857
methyl 2-[(2-chloro-4-fluorophenyl)methyl-cyclopentylamino]acetate
CID 80709366
N-(2-bromoethyl)-N-[(2-chloro-5-fluorophenyl)methyl]cyclohexanamine
CID 102620191
N-(2-chloroethyl)-N-[(2,5-dichlorophenyl)methyl]cyclohexanamine
CID 65318354
N-[(2-chloro-4-fluorophenyl)methyl]-N-ethylpyrrolidin-3-amine
CID 63300164
N-(2-chloroethyl)-N-[(2,5-dimethylphenyl)methyl]cyclopropanamine
CID 63388091
N-(2-bromoethyl)-N-[(2-chloro-4-methylphenyl)methyl]cyclobutanamine
CID 106869935

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine?
The IUPAC name of N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine (CID 63387646) is N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine is Fc1ccc(CN(CCCl)C2CC2)c(Cl)c1.
What is the InChIKey of N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine?
The InChIKey is RBORGNXKDSPXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2FN/c13-5-6-16(11-3-4-11)8-9-1-2-10(15)7-12(9)14/h1-2,7,11H,3-6,8H2.
What are the key properties of N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine?
N-(2-chloroethyl)-N-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine has a molecular weight of 262.15 g/mol, XLogP of 3.68, 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-[(2-chloro-4-fluorophenyl)methyl]cyclopropanamine is sourced from PubChem (CID 63387646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).