N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

C15H21ClF2N2O — CID 43234480

IUPACN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H21ClF2N2O/c1-2-20-7-3-4-13(20)10-19-9-11-8-12(16)5-6-14(11)21-15(17)18/h5-6,8,13,15,19H,2-4,7,9-10H2,1H3
InChIKeyVFGLOEPKEDQYND-UHFFFAOYSA-N
MW318.79 g/mol
LogP3.52
Rot. Bonds7

About N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine

N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (PubChem CID 43234480) has the molecular formula C15H21ClF2N2O and a molecular weight of 318.79 g/mol. Its IUPAC name is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.

Molecular Properties

Compound NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
PubChem CID43234480
Molecular FormulaC15H21ClF2N2O
Molecular Weight318.79 g/mol
Exact Mass318.13
IUPAC NameN-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
SMILESCCN1CCCC1CNCc1cc(Cl)ccc1OC(F)F
InChIInChI=1S/C15H21ClF2N2O/c1-2-20-7-3-4-13(20)10-19-9-11-8-12(16)5-6-14(11)21-15(17)18/h5-6,8,13,15,19H,2-4,7,9-10H2,1H3
InChIKeyVFGLOEPKEDQYND-UHFFFAOYSA-N
XLogP3.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The IUPAC name of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine (CID 43234480) is N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine.
What is the SMILES notation for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The canonical SMILES for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is CCN1CCCC1CNCc1cc(Cl)ccc1OC(F)F.
What is the InChIKey of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
The InChIKey is VFGLOEPKEDQYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClF2N2O/c1-2-20-7-3-4-13(20)10-19-9-11-8-12(16)5-6-14(11)21-15(17)18/h5-6,8,13,15,19H,2-4,7,9-10H2,1H3.
What are the key properties of N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine?
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine has a molecular weight of 318.79 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine is sourced from PubChem (CID 43234480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).