N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine

C13H19ClFN — CID 43093581

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
SMILESCCCC(C)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-4-5-9(2)16-10(3)11-6-7-13(15)12(14)8-11/h6-10,16H,4-5H2,1-3H3
InChIKeyIVOBJMUDBAFYAJ-UHFFFAOYSA-N
MW243.75 g/mol
LogP4.32
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine (PubChem CID 43093581) has the molecular formula C13H19ClFN and a molecular weight of 243.75 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
PubChem CID43093581
Molecular FormulaC13H19ClFN
Molecular Weight243.75 g/mol
Exact Mass243.12
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine
SMILESCCCC(C)NC(C)c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H19ClFN/c1-4-5-9(2)16-10(3)11-6-7-13(15)12(14)8-11/h6-10,16H,4-5H2,1-3H3
InChIKeyIVOBJMUDBAFYAJ-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.75
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[1-(3-chloro-4-fluorophenyl)ethylamino]propan-1-ol
CID 114987014
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-chlorophenyl)ethanamine
CID 43108630
N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-methylsulfonylpropan-2-amine
CID 64629577
(1R)-N-[1-(3-chloro-4-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 81351513
(1S)-1-(4-bromophenyl)-N-[1-(3-chloro-4-fluorophenyl)ethyl]ethanamine
CID 81354920
2-(3-chloro-4-fluorophenyl)-N-ethylhexan-3-amine
CID 83051112
N-[(1S)-1-(4-chlorophenyl)ethyl]heptan-2-amine
CID 81352202
N-[1-(3,4-dichlorophenyl)ethyl]-5-methylhexan-2-amine
CID 43108567
1-(3-chloro-4-fluorophenyl)-N-[1-(2-chlorophenyl)ethyl]ethanamine
CID 43110891
1-[1-(3-chloro-4-fluorophenyl)ethylamino]pentan-3-ol
CID 113262788
N-[1-(2,5-difluorophenyl)ethyl]pentan-2-amine
CID 43191491
3-[1-(3,4-difluorophenyl)ethylamino]butan-1-ol
CID 79145040

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine (CID 43093581) is N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine is CCCC(C)NC(C)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine?
The InChIKey is IVOBJMUDBAFYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN/c1-4-5-9(2)16-10(3)11-6-7-13(15)12(14)8-11/h6-10,16H,4-5H2,1-3H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine has a molecular weight of 243.75 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]pentan-2-amine is sourced from PubChem (CID 43093581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).