1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine

C16H16Cl2FNO — CID 102622785

IUPAC1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine
SMILESCC(Oc1cccc(Cl)c1)C(N)Cc1cc(F)ccc1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-10(21-14-4-2-3-12(17)9-14)16(20)8-11-7-13(19)5-6-15(11)18/h2-7,9-10,16H,8,20H2,1H3
InChIKeyVGRJBUPHWXCRCP-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.47
Rot. Bonds5

About 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine

1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine (PubChem CID 102622785) has the molecular formula C16H16Cl2FNO and a molecular weight of 328.21 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine
PubChem CID102622785
Molecular FormulaC16H16Cl2FNO
Molecular Weight328.21 g/mol
Exact Mass327.06
IUPAC Name1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine
SMILESCC(Oc1cccc(Cl)c1)C(N)Cc1cc(F)ccc1Cl
InChIInChI=1S/C16H16Cl2FNO/c1-10(21-14-4-2-3-12(17)9-14)16(20)8-11-7-13(19)5-6-15(11)18/h2-7,9-10,16H,8,20H2,1H3
InChIKeyVGRJBUPHWXCRCP-UHFFFAOYSA-N
XLogP4.47
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenoxy)-1-(5-fluoro-2-methylphenyl)butan-2-ol
CID 105377681
1-(2-chloro-5-fluorophenyl)-2-(3-chlorophenoxy)-N-methylpropan-1-amine
CID 105397219
1-(4-bromophenyl)-3-(3-chlorophenoxy)butan-2-amine
CID 105089165
3-(3-chlorophenoxy)-1-(4-fluoro-2-methylphenyl)butan-2-ol
CID 105131249
2-(3-chlorophenoxy)-1-(3,5-difluorophenyl)propan-1-amine
CID 105142039
2-(3-chlorophenoxy)-6-methylhept-6-en-3-amine
CID 105182592
3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 102619111
3-(3-chlorophenoxy)-1-cyclopropylbutan-2-amine
CID 105152855
2-(2-chloro-5-fluorophenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 102622560
3-(3-chlorophenoxy)-1-(4-methyl-1,3-thiazol-2-yl)butan-2-amine
CID 105171525
2-(3-chlorophenoxy)-5-methyloctan-3-amine
CID 105137963
[2-(3-chlorophenoxy)-1-(2,4-difluorophenyl)propyl]hydrazine
CID 105303167

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine (CID 102622785) is 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine is CC(Oc1cccc(Cl)c1)C(N)Cc1cc(F)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine?
The InChIKey is VGRJBUPHWXCRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2FNO/c1-10(21-14-4-2-3-12(17)9-14)16(20)8-11-7-13(19)5-6-15(11)18/h2-7,9-10,16H,8,20H2,1H3.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine?
1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine has a molecular weight of 328.21 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine is sourced from PubChem (CID 102622785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).