2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine

C18H21ClFN — CID 63508129

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine
SMILESCCC(CNC)(Cc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H21ClFN/c1-3-18(13-21-2,15-7-5-4-6-8-15)12-14-9-10-16(20)11-17(14)19/h4-11,21H,3,12-13H2,1-2H3
InChIKeyXUKKBZUNYQXNHH-UHFFFAOYSA-N
MW305.82 g/mol
LogP4.59
Rot. Bonds6

About 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine

2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine (PubChem CID 63508129) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine
PubChem CID63508129
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine
SMILESCCC(CNC)(Cc1ccc(F)cc1Cl)c1ccccc1
InChIInChI=1S/C18H21ClFN/c1-3-18(13-21-2,15-7-5-4-6-8-15)12-14-9-10-16(20)11-17(14)19/h4-11,21H,3,12-13H2,1-2H3
InChIKeyXUKKBZUNYQXNHH-UHFFFAOYSA-N
XLogP4.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(3-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine
CID 62723869
2-[(2-chloro-4-fluorophenyl)methyl]-N,2-dimethylbutan-1-amine
CID 62725874
2-[(2-chloro-5-fluorophenyl)methyl]-2-phenylbutan-1-ol
CID 102621164
1-(2-chloro-4-fluorophenyl)-2-methyl-3-(methylamino)propan-2-ol
CID 66039362
2-ethyl-N-methyl-2-phenylbutan-1-amine
CID 62596018
2-[3-bromo-2-(bromomethyl)-2-phenylpropyl]-1-chloro-4-fluorobenzene
CID 102621610
N-methyl-2-phenyl-2-(thiophen-2-ylmethyl)butan-1-amine
CID 55107089
2-(aminomethyl)-3-(2-chloro-5-fluorophenyl)-2-phenylpropan-1-ol
CID 106508157
1-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-2,4-difluorobenzene
CID 79448258
1-(2-chloro-4-fluorophenyl)-2-(2-chlorophenyl)propan-2-ol
CID 65145046
1-(2-chloro-4-fluorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 114832677
2-[(2,5-dichlorophenyl)methyl]-2-phenylbutan-1-ol
CID 66058930

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine (CID 63508129) is 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine is CCC(CNC)(Cc1ccc(F)cc1Cl)c1ccccc1.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine?
The InChIKey is XUKKBZUNYQXNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-3-18(13-21-2,15-7-5-4-6-8-15)12-14-9-10-16(20)11-17(14)19/h4-11,21H,3,12-13H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine?
2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine has a molecular weight of 305.82 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-2-phenylbutan-1-amine is sourced from PubChem (CID 63508129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).