2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine

C14H21ClFN — CID 103040995

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine
SMILESCCCC(CNCC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-3-5-12(10-17-4-2)8-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3
InChIKeyUUVZCIHUZICHJR-UHFFFAOYSA-N
MW257.78 g/mol
LogP4.05
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine

2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine (PubChem CID 103040995) has the molecular formula C14H21ClFN and a molecular weight of 257.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine
PubChem CID103040995
Molecular FormulaC14H21ClFN
Molecular Weight257.78 g/mol
Exact Mass257.13
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine
SMILESCCCC(CNCC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H21ClFN/c1-3-5-12(10-17-4-2)8-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3
InChIKeyUUVZCIHUZICHJR-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.78
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine (CID 103040995) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine is CCCC(CNCC)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine?
The InChIKey is UUVZCIHUZICHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFN/c1-3-5-12(10-17-4-2)8-11-6-7-14(16)13(15)9-11/h6-7,9,12,17H,3-5,8,10H2,1-2H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine has a molecular weight of 257.78 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-ethylpentan-1-amine is sourced from PubChem (CID 103040995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).