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

C14H17ClFNO — CID 64864850

IUPACN-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(Cl)c2F)C2CCOC21
InChIInChI=1S/C14H17ClFNO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3
InChIKeyZEVJDRZQEDQYHM-UHFFFAOYSA-N
MW269.75 g/mol
LogP3.70
Rot. Bonds2

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

N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64864850) has the molecular formula C14H17ClFNO and a molecular weight of 269.75 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64864850
Molecular FormulaC14H17ClFNO
Molecular Weight269.75 g/mol
Exact Mass269.10
IUPAC NameN-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2cccc(Cl)c2F)C2CCOC21
InChIInChI=1S/C14H17ClFNO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3
InChIKeyZEVJDRZQEDQYHM-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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Related Compounds

N-(4-chloro-2-fluorophenyl)-2-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-methylamino]acetamide
CID 72040730
3-chloro-4-fluoro-N-[[3-(2,2,2-trifluoroethoxy)cyclobutyl]methyl]aniline
CID 171482140
3-chloro-4-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 43119171
3-Furanmethanamine, N-(3-chloro-2-fluorophenyl)tetrahydro-
CID 43122922
3-chloro-4-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147243
3-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43147248
5-chloro-2-fluoro-N-(4-methoxy-4-methylpentan-2-yl)aniline
CID 43438228
5-chloro-2-fluoro-N-(oxolan-3-ylmethyl)aniline
CID 43438305
N-(3-chloro-2-fluorophenyl)-2-ethyl-2-methyloxan-4-amine
CID 64097603
N-(3-chloro-2-fluorophenyl)-2,2-dimethyloxan-4-amine
CID 64097799
N-(3-chloro-2-fluorophenyl)-2-ethyloxan-4-amine
CID 64097800
N-(3-chloro-2-fluorophenyl)-2-methyloxan-4-amine
CID 64097801

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64864850) is N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2cccc(Cl)c2F)C2CCOC21.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ZEVJDRZQEDQYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO/c1-14(2)12(8-6-7-18-13(8)14)17-10-5-3-4-9(15)11(10)16/h3-5,8,12-13,17H,6-7H2,1-2H3.
What are the key properties of N-(3-chloro-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-(3-chloro-2-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-2-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64864850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).