N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine

C13H17ClFNO — CID 64713292

IUPACN-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Cl)c1F)C1CCOC1
InChIInChI=1S/C13H17ClFNO/c1-2-16-13(9-6-7-17-8-9)10-4-3-5-11(14)12(10)15/h3-5,9,13,16H,2,6-8H2,1H3
InChIKeyGPZZZVJQHILSDY-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.17
Rot. Bonds4

About N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine

N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine (PubChem CID 64713292) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine
PubChem CID64713292
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC NameN-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine
SMILESCCNC(c1cccc(Cl)c1F)C1CCOC1
InChIInChI=1S/C13H17ClFNO/c1-2-16-13(9-6-7-17-8-9)10-4-3-5-11(14)12(10)15/h3-5,9,13,16H,2,6-8H2,1H3
InChIKeyGPZZZVJQHILSDY-UHFFFAOYSA-N
XLogP3.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,3-difluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 65330309
N-[(3-chloro-2-fluorophenyl)-cyclohexylmethyl]ethanamine
CID 64712638
N-[(2-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 107137030
N-[(2-methylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563797
N-[(2,3-dichlorophenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 65330313
N-[(2,5-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276511
N-[(2,6-dichlorophenyl)-(oxan-3-yl)methyl]ethanamine
CID 107139269
N-[(3-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 63563793
2-(2-chloro-6-fluorophenyl)-N-ethyl-1-(oxolan-3-yl)ethanamine
CID 61276626
N-[(2-cyclobutylphenyl)-(oxolan-3-yl)methyl]ethanamine
CID 114603367
N-[(2-chloro-3-methylphenyl)-(oxan-4-yl)methyl]ethanamine
CID 115855904
N-[(3,4-dichlorophenyl)-(oxolan-3-yl)methyl]ethanamine
CID 61276509

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine (CID 64713292) is N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine is CCNC(c1cccc(Cl)c1F)C1CCOC1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine?
The InChIKey is GPZZZVJQHILSDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-2-16-13(9-6-7-17-8-9)10-4-3-5-11(14)12(10)15/h3-5,9,13,16H,2,6-8H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine?
N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine has a molecular weight of 257.74 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)-(oxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 64713292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).