1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

C16H23ClFNO — CID 65164611

IUPAC1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-15(14)18/h8-9,11,13,16,19H,2-7,10H2,1H3
InChIKeyIZJPIJNSLBYUIR-UHFFFAOYSA-N
MW299.82 g/mol
LogP4.48
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 65164611) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID65164611
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)c1ccc(Cl)cc1F
InChIInChI=1S/C16H23ClFNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-15(14)18/h8-9,11,13,16,19H,2-7,10H2,1H3
InChIKeyIZJPIJNSLBYUIR-UHFFFAOYSA-N
XLogP4.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107993679
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65164610
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 107993677
1-(4-chloro-2-fluorophenyl)-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 105022709
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366
1-(4-chloro-2-fluorophenyl)-3-cyclopentyl-N-ethylpropan-1-amine
CID 105022589
N-ethyl-1-(4-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167283
1-(3-bromo-5-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107946069
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
1-(3,4-dichlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 81492098

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (CID 65164611) is 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is CCNC(CCCC1CCCO1)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is IZJPIJNSLBYUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(17)11-15(14)18/h8-9,11,13,16,19H,2-7,10H2,1H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 65164611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).