2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine

C18H21ClFN — CID 107992613

IUPAC2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C18H21ClFN/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-15(19)16(20)11-13/h4-9,11,17H,10,21H2,1-3H3
InChIKeyQMEMMEBGBVMVTH-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.02
Rot. Bonds3

About 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine

2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine (PubChem CID 107992613) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
PubChem CID107992613
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1
InChIInChI=1S/C18H21ClFN/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-15(19)16(20)11-13/h4-9,11,17H,10,21H2,1-3H3
InChIKeyQMEMMEBGBVMVTH-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

1-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)ethanamine
CID 107988757
1-(4-chloro-3-fluorophenyl)-2-phenylethanamine
CID 107988729
1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 63415791
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842
1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
CID 107988738
2-(4-tert-butylphenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 115842871
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885076
1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622505
(1S)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine
CID 130974244
2-(4-chloro-2-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995680
2-(4-bromophenyl)-1-(4-tert-butylphenyl)ethanamine
CID 43106267
(1R)-1-(4-chloro-3-fluorophenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171249553

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine?
The IUPAC name of 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine (CID 107992613) is 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine?
The canonical SMILES for 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine is CC(C)(C)c1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine?
The InChIKey is QMEMMEBGBVMVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-18(2,3)14-7-4-12(5-8-14)10-17(21)13-6-9-15(19)16(20)11-13/h4-9,11,17H,10,21H2,1-3H3.
What are the key properties of 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine?
2-(4-tert-butylphenyl)-1-(4-chloro-3-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 2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine is sourced from PubChem (CID 107992613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).