N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine

C17H25ClFNO — CID 103041102

IUPACN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C17H25ClFNO/c1-13(2)11-20-12-17(5-7-21-8-6-17)10-14-3-4-16(19)15(18)9-14/h3-4,9,13,20H,5-8,10-12H2,1-2H3
InChIKeyACCQKAOPRQXROM-UHFFFAOYSA-N
MW313.84 g/mol
LogP4.06
Rot. Bonds6

About N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine

N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 103041102) has the molecular formula C17H25ClFNO and a molecular weight of 313.84 g/mol. Its IUPAC name is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID103041102
Molecular FormulaC17H25ClFNO
Molecular Weight313.84 g/mol
Exact Mass313.16
IUPAC NameN-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C17H25ClFNO/c1-13(2)11-20-12-17(5-7-21-8-6-17)10-14-3-4-16(19)15(18)9-14/h3-4,9,13,20H,5-8,10-12H2,1-2H3
InChIKeyACCQKAOPRQXROM-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.84
LogP ≤ 54.06
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]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine (CID 103041102) is N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(Cc2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ACCQKAOPRQXROM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClFNO/c1-13(2)11-20-12-17(5-7-21-8-6-17)10-14-3-4-16(19)15(18)9-14/h3-4,9,13,20H,5-8,10-12H2,1-2H3.
What are the key properties of N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine?
N-[[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.84 g/mol, XLogP of 4.06, 6 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]-2-methylpropan-1-amine is sourced from PubChem (CID 103041102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).