4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride

C12H16Cl2FNO — CID 119056914

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C12H15ClFNO.ClH/c13-11-7-10(14)2-1-9(11)8-12(15)3-5-16-6-4-12;/h1-2,7H,3-6,8,15H2;1H
InChIKeyHQXDDQUIEFNRMT-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.95
Rot. Bonds2

About 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride

4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride (PubChem CID 119056914) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride
PubChem CID119056914
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride
SMILESCl.NC1(Cc2ccc(F)cc2Cl)CCOCC1
InChIInChI=1S/C12H15ClFNO.ClH/c13-11-7-10(14)2-1-9(11)8-12(15)3-5-16-6-4-12;/h1-2,7H,3-6,8,15H2;1H
InChIKeyHQXDDQUIEFNRMT-UHFFFAOYSA-N
XLogP2.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride (CID 119056914) is 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride is Cl.NC1(Cc2ccc(F)cc2Cl)CCOCC1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride?
The InChIKey is HQXDDQUIEFNRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO.ClH/c13-11-7-10(14)2-1-9(11)8-12(15)3-5-16-6-4-12;/h1-2,7H,3-6,8,15H2;1H.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride?
4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride has a molecular weight of 280.17 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]oxan-4-amine;hydrochloride is sourced from PubChem (CID 119056914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).