1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine

C12H17ClFNO — CID 116716265

IUPAC1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine
SMILESCCOC(CC)C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-3-11(16-4-2)12(15)9-6-5-8(13)7-10(9)14/h5-7,11-12H,3-4,15H2,1-2H3
InChIKeyJOYIJLIGXNHVQE-UHFFFAOYSA-N
MW245.72 g/mol
LogP3.29
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine

1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine (PubChem CID 116716265) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine
PubChem CID116716265
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine
SMILESCCOC(CC)C(N)c1ccc(Cl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-3-11(16-4-2)12(15)9-6-5-8(13)7-10(9)14/h5-7,11-12H,3-4,15H2,1-2H3
InChIKeyJOYIJLIGXNHVQE-UHFFFAOYSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(4-chloro-2-fluorophenyl)propan-1-amine
CID 58878078
1-(2,4-difluorophenyl)-2-methoxybutan-1-amine
CID 116715202
1-(4-chloro-2-fluorophenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 116717986
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
1-(2-fluoro-4-methoxyphenyl)-2-methoxybutan-1-amine
CID 103395841
1-butan-2-yl-4-chloro-2-fluorobenzene
CID 54159004
(1S,2R)-1-amino-1-(4-chloro-2-fluorophenyl)propan-2-ol;hydrochloride
CID 171161283
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
2-ethoxy-1-(2-ethoxyphenyl)butan-1-amine
CID 116716256
1-(4-chloro-2-fluorophenyl)-2,2-dimethylbutan-1-amine
CID 105022655
2-(4-chloro-2-fluorophenyl)-2-fluoroethanamine
CID 112562799
1-(4-chloro-2-fluorophenyl)-2-methylprop-2-en-1-amine
CID 79180085

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine (CID 116716265) is 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine is CCOC(CC)C(N)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine?
The InChIKey is JOYIJLIGXNHVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-3-11(16-4-2)12(15)9-6-5-8(13)7-10(9)14/h5-7,11-12H,3-4,15H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine?
1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 3.29, 5 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)-2-ethoxybutan-1-amine is sourced from PubChem (CID 116716265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).