1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine

C14H18ClF2NO — CID 107476423

IUPAC1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
SMILESCCNC(CC1CCCO1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H18ClF2NO/c1-2-18-14(6-9-4-3-5-19-9)10-7-12(16)13(17)8-11(10)15/h7-9,14,18H,2-6H2,1H3
InChIKeyBFJHZKGEBCDWKV-UHFFFAOYSA-N
MW289.75 g/mol
LogP3.84
Rot. Bonds5

About 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine

1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine (PubChem CID 107476423) has the molecular formula C14H18ClF2NO and a molecular weight of 289.75 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
PubChem CID107476423
Molecular FormulaC14H18ClF2NO
Molecular Weight289.75 g/mol
Exact Mass289.10
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
SMILESCCNC(CC1CCCO1)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C14H18ClF2NO/c1-2-18-14(6-9-4-3-5-19-9)10-7-12(16)13(17)8-11(10)15/h7-9,14,18H,2-6H2,1H3
InChIKeyBFJHZKGEBCDWKV-UHFFFAOYSA-N
XLogP3.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-2-(oxolan-2-yl)ethanamine
CID 81045054
1-(2-chloro-4-fluoro-5-methylphenyl)-2-cyclopentyl-N-ethylethanamine
CID 81045290
N-ethyl-3-(oxolan-2-yl)-1-(2,4,6-trifluorophenyl)propan-1-amine
CID 65156525
N-ethyl-3-(oxolan-2-yl)-1-(3,4,5-trifluorophenyl)propan-1-amine
CID 65164240
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 65164611
1-(2,5-diethylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 65156203
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 106942259
N-ethyl-1-(5-fluoro-2-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65164298
1-(3,4-dimethylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 62550458
N-ethyl-1-(3-fluoro-4-methylphenyl)-3-(oxolan-2-yl)propan-1-amine
CID 65166981
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine (CID 107476423) is 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine is CCNC(CC1CCCO1)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
The InChIKey is BFJHZKGEBCDWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF2NO/c1-2-18-14(6-9-4-3-5-19-9)10-7-12(16)13(17)8-11(10)15/h7-9,14,18H,2-6H2,1H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine?
1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine has a molecular weight of 289.75 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine is sourced from PubChem (CID 107476423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).