N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine

C16H23ClFNO — CID 103041099

IUPACN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C16H23ClFNO/c1-12(2)19-11-16(5-7-20-8-6-16)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3
InChIKeyJWLQWFBYMZFMNJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.82
Rot. Bonds5

About N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine

N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine (PubChem CID 103041099) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
PubChem CID103041099
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C16H23ClFNO/c1-12(2)19-11-16(5-7-20-8-6-16)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3
InChIKeyJWLQWFBYMZFMNJ-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine (CID 103041099) is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
The InChIKey is JWLQWFBYMZFMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-12(2)19-11-16(5-7-20-8-6-16)10-13-3-4-15(18)14(17)9-13/h3-4,9,12,19H,5-8,10-11H2,1-2H3.
What are the key properties of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine?
N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine has a molecular weight of 299.82 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 103041099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).