1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine

C18H21ClFN — CID 102622505

IUPAC1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-18(2,3)14-6-4-12(5-7-14)17(21)11-13-10-15(20)8-9-16(13)19/h4-10,17H,11,21H2,1-3H3
InChIKeyKDWMPKRQAHGSNG-UHFFFAOYSA-N
MW305.82 g/mol
LogP5.02
Rot. Bonds3

About 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine

1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine (PubChem CID 102622505) has the molecular formula C18H21ClFN and a molecular weight of 305.82 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
PubChem CID102622505
Molecular FormulaC18H21ClFN
Molecular Weight305.82 g/mol
Exact Mass305.13
IUPAC Name1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
SMILESCC(C)(C)c1ccc(C(N)Cc2cc(F)ccc2Cl)cc1
InChIInChI=1S/C18H21ClFN/c1-18(2,3)14-6-4-12(5-7-14)17(21)11-13-10-15(20)8-9-16(13)19/h4-10,17H,11,21H2,1-3H3
InChIKeyKDWMPKRQAHGSNG-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-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 102618374
1-(4-tert-butylphenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105376976
1-(4-tert-butylphenyl)-2-(2,4-difluorophenyl)ethanamine
CID 64560038
2-(2-chloro-5-fluorophenyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102618457
2-(2-chloro-5-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 102618763
2-(2-chloro-5-fluorophenyl)-1-(2,6-dimethyl-4-pyridinyl)ethanamine
CID 107503345
1-(4-bromo-3-methylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622572
1-(4-tert-butylphenyl)-2-(3,4-dichlorophenyl)ethanamine
CID 63415791
2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107992613
1-(4-chloro-3-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 107995696
2-(2-chloro-5-fluorophenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 102622560
2-(2-chloro-5-fluorophenyl)-1-(2-chlorophenyl)ethanamine
CID 102618794

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine?
The IUPAC name of 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine (CID 102622505) is 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine is CC(C)(C)c1ccc(C(N)Cc2cc(F)ccc2Cl)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine?
The InChIKey is KDWMPKRQAHGSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN/c1-18(2,3)14-6-4-12(5-7-14)17(21)11-13-10-15(20)8-9-16(13)19/h4-10,17H,11,21H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine?
1-(4-tert-butylphenyl)-2-(2-chloro-5-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-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine is sourced from PubChem (CID 102622505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).