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

C14H21ClFNO — CID 107897425

IUPAC2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CNCCOC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(15)14(16)9-12/h4-5,9,11,17H,3,6-8,10H2,1-2H3
InChIKeyDCGHXFKRBDQVJB-UHFFFAOYSA-N
MW273.78 g/mol
LogP3.28
Rot. Bonds8

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

2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine (PubChem CID 107897425) has the molecular formula C14H21ClFNO and a molecular weight of 273.78 g/mol. Its IUPAC name is 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
PubChem CID107897425
Molecular FormulaC14H21ClFNO
Molecular Weight273.78 g/mol
Exact Mass273.13
IUPAC Name2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
SMILESCCC(CNCCOC)Cc1ccc(Cl)c(F)c1
InChIInChI=1S/C14H21ClFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(15)14(16)9-12/h4-5,9,11,17H,3,6-8,10H2,1-2H3
InChIKeyDCGHXFKRBDQVJB-UHFFFAOYSA-N
XLogP3.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-3-fluorophenyl)-3-(2-methoxyethylamino)propan-2-ol
CID 107889050
2-[(3,5-dimethylphenyl)methyl]-N-(2-methoxyethyl)butan-1-amine
CID 62718496
2-[(4-chlorophenyl)methyl]-3-methoxy-N-(2-methoxyethyl)propan-1-amine
CID 103984648
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethylpentan-1-amine
CID 107897120
2-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 62720076
(E)-5-(4-chloro-3-fluorophenyl)-N-(2-methoxyethyl)pent-3-en-1-amine
CID 114013102
2-[(3-fluorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 55134646
1-(4-chloro-3-fluorophenyl)-3-methoxypropan-2-amine
CID 107884589
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-amine
CID 107884756
[1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-yl]hydrazine
CID 107895069
3-(3-chloro-4-fluorophenyl)-2-cyclopentyl-N-(2-methoxyethyl)propan-1-amine
CID 103041197

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine (CID 107897425) is 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine is CCC(CNCCOC)Cc1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is DCGHXFKRBDQVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO/c1-3-11(10-17-6-7-18-2)8-12-4-5-13(15)14(16)9-12/h4-5,9,11,17H,3,6-8,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine?
2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 273.78 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 107897425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).