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

C15H17ClF3NO — CID 64865638

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(C(F)(F)F)cc2Cl)C2CCOC21
InChIInChI=1S/C15H17ClF3NO/c1-14(2)12(9-5-6-21-13(9)14)20-11-4-3-8(7-10(11)16)15(17,18)19/h3-4,7,9,12-13,20H,5-6H2,1-2H3
InChIKeyORKWWZAHLQKXNO-UHFFFAOYSA-N
MW319.75 g/mol
LogP4.58
Rot. Bonds2

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

N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (PubChem CID 64865638) has the molecular formula C15H17ClF3NO and a molecular weight of 319.75 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
PubChem CID64865638
Molecular FormulaC15H17ClF3NO
Molecular Weight319.75 g/mol
Exact Mass319.10
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
SMILESCC1(C)C(Nc2ccc(C(F)(F)F)cc2Cl)C2CCOC21
InChIInChI=1S/C15H17ClF3NO/c1-14(2)12(9-5-6-21-13(9)14)20-11-4-3-8(7-10(11)16)15(17,18)19/h3-4,7,9,12-13,20H,5-6H2,1-2H3
InChIKeyORKWWZAHLQKXNO-UHFFFAOYSA-N
XLogP4.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine with MolForge

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Related Compounds

N-(2,6-dichloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 83076218
N-(3-chloro-4-fluorophenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864459
7,7-dimethyl-N-[2-(trifluoromethylsulfanyl)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64864465
N-(2,5-dichlorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 64865349
4-chloro-3-[(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)amino]-N-methylbenzamide
CID 64864864
N-[2-chloro-4-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
CID 65083806
7,7-dimethyl-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872042
1-[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 100907583
N-(2,6-dichloro-4-fluorophenyl)-8,8-dimethyl-2-oxabicyclo[4.2.0]octan-7-amine
CID 83076223
N-(2-methoxy-5-methylphenyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64872051
7,7-dimethyl-N-(4-methyl-2-nitrophenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64863890
7,7-dimethyl-N-(4-methylphenyl)-2-oxabicyclo[3.2.0]heptan-6-amine
CID 64870061

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine (CID 64865638) is N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is CC1(C)C(Nc2ccc(C(F)(F)F)cc2Cl)C2CCOC21.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
The InChIKey is ORKWWZAHLQKXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3NO/c1-14(2)12(9-5-6-21-13(9)14)20-11-4-3-8(7-10(11)16)15(17,18)19/h3-4,7,9,12-13,20H,5-6H2,1-2H3.
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine?
N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine has a molecular weight of 319.75 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine is sourced from PubChem (CID 64865638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).