N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

C14H17ClFNO — CID 64864459

IUPACN-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(F)c(Cl)c2)C2CCOC21
InChIInChI=1S/C14H17ClFNO/c1-14(2)12(9-5-6-18-13(9)14)17-8-3-4-11(16)10(15)7-8/h3-4,7,9,12-13,17H,5-6H2,1-2H3
InChIKeyFQKISKVXOKCXPR-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.70
Rot. Bonds2

About N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine

N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864459) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864459
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC NameN-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(F)c(Cl)c2)C2CCOC21
InChIInChI=1S/C14H17ClFNO/c1-14(2)12(9-5-6-18-13(9)14)17-8-3-4-11(16)10(15)7-8/h3-4,7,9,12-13,17H,5-6H2,1-2H3
InChIKeyFQKISKVXOKCXPR-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.75
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864459) is N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccc(F)c(Cl)c2)C2CCOC21.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is FQKISKVXOKCXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-14(2)12(9-5-6-18-13(9)14)17-8-3-4-11(16)10(15)7-8/h3-4,7,9,12-13,17H,5-6H2,1-2H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 269.75 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).