1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine

C18H21ClFN — CID 105055595

IUPAC1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccccc1C(N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C18H21ClFN/c1-18(2,3)15-7-5-4-6-14(15)17(21)10-12-8-9-13(19)11-16(12)20/h4-9,11,17H,10,21H2,1-3H3
InChIKeyJPYOITRYQZCXSD-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.02
Rot. Bonds3

About 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine

1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine (PubChem CID 105055595) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
PubChem CID105055595
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccccc1C(N)Cc1ccc(Cl)cc1F
InChIInChI=1S/C18H21ClFN/c1-18(2,3)15-7-5-4-6-14(15)17(21)10-12-8-9-13(19)11-16(12)20/h4-9,11,17H,10,21H2,1-3H3
InChIKeyJPYOITRYQZCXSD-UHFFFAOYSA-N
XLogP5.02
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.82
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-2-fluorophenyl)-1-(5-chloro-2-methoxyphenyl)ethanamine
CID 105055314
2-(2,4-dichlorophenyl)-1-(2-fluorophenyl)ethanamine
CID 62502807
2-(4-chloro-2-fluorophenyl)-1-(2,5-difluorophenyl)ethanamine
CID 114855662
1-(2-tert-butylphenyl)-2-(2,4-dichlorophenyl)ethanol
CID 115785100
2-(4-chloro-2-fluorophenyl)-1-(5-fluoro-2-methylphenyl)ethanamine
CID 114855471
1-(5-bromo-2-fluorophenyl)-2-(4-chloro-2-fluorophenyl)ethanamine
CID 114894465
2-(2-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 102622579
1-(2-tert-butylphenyl)-2-(3-chloro-4-fluorophenyl)ethanol
CID 103043527
2-(4-chloro-2-fluorophenyl)-1-(2-methylsulfanylphenyl)ethanol
CID 115839731
[1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-2-yl]hydrazine
CID 105245389
1-(3-bromo-2-fluorophenyl)-2-(5-chloro-2-fluorophenyl)ethanamine
CID 107953888
1-(4-chloro-2-fluorophenyl)butan-2-ol
CID 114852176

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine?
The IUPAC name of 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine (CID 105055595) is 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine?
The canonical SMILES for 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine is CC(C)(C)c1ccccc1C(N)Cc1ccc(Cl)cc1F.
What is the InChIKey of 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine?
The InChIKey is JPYOITRYQZCXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-18(2,3)15-7-5-4-6-14(15)17(21)10-12-8-9-13(19)11-16(12)20/h4-9,11,17H,10,21H2,1-3H3.
What are the key properties of 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine?
1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine has a molecular weight of 305.82 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-2-(4-chloro-2-fluorophenyl)ethanamine is sourced from PubChem (CID 105055595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).