N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine

C15H21ClFNO — CID 114858971

IUPACN-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(Cl)cc2F)CCOC1C
InChIInChI=1S/C15H21ClFNO/c1-3-18-10-15(6-7-19-11(15)2)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyQHSKUDWPSITPAS-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.43
Rot. Bonds5

About N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine

N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine (PubChem CID 114858971) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
PubChem CID114858971
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
SMILESCCNCC1(Cc2ccc(Cl)cc2F)CCOC1C
InChIInChI=1S/C15H21ClFNO/c1-3-18-10-15(6-7-19-11(15)2)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3
InChIKeyQHSKUDWPSITPAS-UHFFFAOYSA-N
XLogP3.43
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine (CID 114858971) is N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine is CCNCC1(Cc2ccc(Cl)cc2F)CCOC1C.
What is the InChIKey of N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine?
The InChIKey is QHSKUDWPSITPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-3-18-10-15(6-7-19-11(15)2)9-12-4-5-13(16)8-14(12)17/h4-5,8,11,18H,3,6-7,9-10H2,1-2H3.
What are the key properties of N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine?
N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine has a molecular weight of 285.79 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-chloro-2-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 114858971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).