[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

C14H17ClFNO — CID 103041896

IUPAC[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1O2
InChIInChI=1S/C14H17ClFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2
InChIKeyTXNIKWRJYABQNO-UHFFFAOYSA-N
MW269.75 g/mol
LogP2.92
Rot. Bonds3

About [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine

[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (PubChem CID 103041896) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
PubChem CID103041896
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC Name[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine
SMILESNCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1O2
InChIInChI=1S/C14H17ClFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2
InChIKeyTXNIKWRJYABQNO-UHFFFAOYSA-N
XLogP2.92
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine with MolForge

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Related Compounds

[3-[(3-Chloro-4-fluorophenyl)methyl]oxolan-3-yl]methanamine
CID 103041031
1-[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]-N-methylmethanamine
CID 103041088
N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 103041090
N-[[3-[(3-chloro-4-fluorophenyl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 103041094
1-[4-[(3-chloro-4-fluorophenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 103041096
1-[3-[(3-chloro-4-fluorophenyl)methyl]-2-cyclopropyloxolan-3-yl]-N-methylmethanamine
CID 103041199
N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]ethanamine
CID 103041203
N-[[3-[(3-chloro-4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 103041208
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]cyclopentan-1-ol
CID 103041893
2-(Aminomethyl)-2-[(3-chloro-4-fluorophenyl)methyl]-6,6-dimethylcyclohexan-1-ol
CID 103041912
2-[(3-Chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 103041932
1-(3-Chloro-4-fluorophenyl)-4-(oxan-2-yl)butan-2-amine
CID 103042958

Frequently Asked Questions

What is the IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The IUPAC name of [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine (CID 103041896) is [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine.
What is the SMILES notation for [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The canonical SMILES for [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is NCC1(Cc2ccc(F)c(Cl)c2)CC2CCC1O2.
What is the InChIKey of [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
The InChIKey is TXNIKWRJYABQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c15-11-5-9(1-3-12(11)16)6-14(8-17)7-10-2-4-13(14)18-10/h1,3,5,10,13H,2,4,6-8,17H2.
What are the key properties of [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine?
[2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine has a molecular weight of 269.75 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-chloro-4-fluorophenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]methanamine is sourced from PubChem (CID 103041896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).