1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine

C16H17ClFNO2 — CID 107988738

IUPAC1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-20-15-6-3-10(8-16(15)21-2)7-14(19)11-4-5-12(17)13(18)9-11/h3-6,8-9,14H,7,19H2,1-2H3
InChIKeySMLVEHWUSYQDKK-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.74
Rot. Bonds5

About 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine

1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 107988738) has the molecular formula C16H17ClFNO2 and a molecular weight of 309.77 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
PubChem CID107988738
Molecular FormulaC16H17ClFNO2
Molecular Weight309.77 g/mol
Exact Mass309.09
IUPAC Name1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1OC
InChIInChI=1S/C16H17ClFNO2/c1-20-15-6-3-10(8-16(15)21-2)7-14(19)11-4-5-12(17)13(18)9-11/h3-6,8-9,14H,7,19H2,1-2H3
InChIKeySMLVEHWUSYQDKK-UHFFFAOYSA-N
XLogP3.74
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885311
1-(4-chloro-3-methylphenyl)-2-(3-fluoro-4-methoxyphenyl)ethanamine
CID 115829672
(4-chloro-3-fluorophenyl)-(3,4-dimethoxyphenyl)methanamine
CID 107992884
2-(3-chloro-4-fluorophenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107995842
1-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)ethanamine
CID 107988757
2-(4-tert-butylphenyl)-1-(4-chloro-3-fluorophenyl)ethanamine
CID 107992613
2-(3,4-dimethoxyphenyl)-1-(4-iodophenyl)ethanamine
CID 61079391
1-(4-chloro-3-fluorophenyl)-2-phenylethanamine
CID 107988729
2-(3-chlorophenyl)-1-(3,4-dimethoxyphenyl)ethanamine
CID 3052546
1-(4-chloro-3-methoxyphenyl)-2-(3,5-difluorophenyl)ethanamine
CID 79700846
1-(3-bromo-4-chlorophenyl)-2-(4-chloro-3-fluorophenyl)ethanamine
CID 107885076
2-chloro-4-[1-chloro-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 82876049

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine (CID 107988738) is 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(CC(N)c2ccc(Cl)c(F)c2)cc1OC.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is SMLVEHWUSYQDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO2/c1-20-15-6-3-10(8-16(15)21-2)7-14(19)11-4-5-12(17)13(18)9-11/h3-6,8-9,14H,7,19H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine?
1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 309.77 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-2-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 107988738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).