N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine

C15H21ClFNO — CID 77089225

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine
SMILESCN(Cc1cc(Cl)ccc1F)C1CCOC(C)(C)C1
InChIInChI=1S/C15H21ClFNO/c1-15(2)9-13(6-7-19-15)18(3)10-11-8-12(16)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyPRNBXJNZIICLAH-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.87
Rot. Bonds3

About N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine

N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine (PubChem CID 77089225) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine
PubChem CID77089225
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine
SMILESCN(Cc1cc(Cl)ccc1F)C1CCOC(C)(C)C1
InChIInChI=1S/C15H21ClFNO/c1-15(2)9-13(6-7-19-15)18(3)10-11-8-12(16)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3
InChIKeyPRNBXJNZIICLAH-UHFFFAOYSA-N
XLogP3.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine (CID 77089225) is N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine is CN(Cc1cc(Cl)ccc1F)C1CCOC(C)(C)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine?
The InChIKey is PRNBXJNZIICLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-15(2)9-13(6-7-19-15)18(3)10-11-8-12(16)4-5-14(11)17/h4-5,8,13H,6-7,9-10H2,1-3H3.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine?
N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine has a molecular weight of 285.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-N,2,2-trimethyloxan-4-amine is sourced from PubChem (CID 77089225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).