1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine

C15H12Cl2F3N — CID 107476331

IUPAC1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-21-15(6-8-10(16)3-2-4-12(8)18)9-5-13(19)14(20)7-11(9)17/h2-5,7,15,21H,6H2,1H3
InChIKeyBQQDWNWFPZKQIN-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.91
Rot. Bonds4

About 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine

1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine (PubChem CID 107476331) has the molecular formula C15H12Cl2F3N and a molecular weight of 334.17 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine
PubChem CID107476331
Molecular FormulaC15H12Cl2F3N
Molecular Weight334.17 g/mol
Exact Mass333.03
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine
SMILESCNC(Cc1c(F)cccc1Cl)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C15H12Cl2F3N/c1-21-15(6-8-10(16)3-2-4-12(8)18)9-5-13(19)14(20)7-11(9)17/h2-5,7,15,21H,6H2,1H3
InChIKeyBQQDWNWFPZKQIN-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 107476197
2-(2-chloro-6-fluorophenyl)-1-(2,6-difluorophenyl)-N-methylethanamine
CID 61079857
2-(2-chloro-6-fluorophenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylethanamine
CID 43486905
2-(2-chloro-6-fluorophenyl)-1-(3,4-dichlorophenyl)-N-methylethanamine
CID 43486472
1-(4-chloro-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 63417950
1-(2,4-dichlorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830438
1-(2-bromo-3-fluorophenyl)-2-(2,6-dichlorophenyl)-N-methylethanamine
CID 115830097
2-(2-chloro-6-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)-N-methylethanamine
CID 107503364
1-(2-chloro-4,5-difluorophenyl)-2-(3,4-difluorophenyl)-N-methylethanamine
CID 107476269
2-(2-chloro-6-fluorophenyl)-1-(furan-2-yl)-N-methylethanamine
CID 61080026
2-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 61079682
2-(2-chloro-6-fluorophenyl)-1-(3-chloro-4-iodophenyl)-N-methylethanamine
CID 103214727

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine (CID 107476331) is 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine is CNC(Cc1c(F)cccc1Cl)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine?
The InChIKey is BQQDWNWFPZKQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2F3N/c1-21-15(6-8-10(16)3-2-4-12(8)18)9-5-13(19)14(20)7-11(9)17/h2-5,7,15,21H,6H2,1H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine?
1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine has a molecular weight of 334.17 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-2-(2-chloro-6-fluorophenyl)-N-methylethanamine is sourced from PubChem (CID 107476331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).