1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol

C13H19ClFNO — CID 113262788

IUPAC1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
SMILESCCC(O)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-11(17)6-7-16-9(2)10-4-5-13(15)12(14)8-10/h4-5,8-9,11,16-17H,3,6-7H2,1-2H3
InChIKeyDYKRKDILGLHAFP-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.29
Rot. Bonds6

About 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol

1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol (PubChem CID 113262788) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol.

Molecular Properties

Compound Name1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
PubChem CID113262788
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
SMILESCCC(O)CCNC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFNO/c1-3-11(17)6-7-16-9(2)10-4-5-13(15)12(14)8-10/h4-5,8-9,11,16-17H,3,6-7H2,1-2H3
InChIKeyDYKRKDILGLHAFP-UHFFFAOYSA-N
XLogP3.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-4-fluorophenyl)-N-(2-ethoxyethyl)ethanamine
CID 43590710
N-[1-(3-chloro-4-fluorophenyl)ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62634676
3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanenitrile
CID 43207707
methyl 3-[1-(3-chloro-4-fluorophenyl)ethylamino]propanoate
CID 43139693
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-cyclopropylpropan-1-amine
CID 115638957
N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
CID 43093581
methyl 2-[1-(3-chloro-4-fluorophenyl)ethylamino]acetate
CID 43200173
N-benzyl-1-(3-chloro-4-fluorophenyl)ethanamine
CID 43200174
1-(3-chloro-4-fluorophenyl)-N-[(4-fluorophenyl)methyl]ethanamine
CID 43200190
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-N-cyclopropylpropanamide
CID 79394985
1-(3-chloro-4-fluorophenyl)-N-[2-(1,3-thiazol-2-yl)ethyl]ethanamine
CID 63242017
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-ethenoxypropan-1-amine
CID 43207354

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol?
The IUPAC name of 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol (CID 113262788) is 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol.
What is the SMILES notation for 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol?
The canonical SMILES for 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol is CCC(O)CCNC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol?
The InChIKey is DYKRKDILGLHAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-11(17)6-7-16-9(2)10-4-5-13(15)12(14)8-10/h4-5,8-9,11,16-17H,3,6-7H2,1-2H3.
What are the key properties of 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol?
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol has a molecular weight of 259.75 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol is sourced from PubChem (CID 113262788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).