(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane

C17H23ClF3NO — CID 143641578

IUPAC(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
SMILESCC.COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H17ClF3NO.C2H6/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-12(16)11(6-10)15(17,18)19;1-2/h2-3,6,20H,4-5,7-9H2,1H3;1-2H3/t13-,14-;/m1./s1
InChIKeyIBPNKIXJLVSITA-DTPOWOMPSA-N
MW349.82 g/mol
LogP4.65
Rot. Bonds3

About (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane

(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane (PubChem CID 143641578) has the molecular formula C17H23ClF3NO and a molecular weight of 349.82 g/mol. Its IUPAC name is (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane.

Molecular Properties

Compound Name(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
PubChem CID143641578
Molecular FormulaC17H23ClF3NO
Molecular Weight349.82 g/mol
Exact Mass349.14
IUPAC Name(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane
SMILESCC.COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2
InChIInChI=1S/C15H17ClF3NO.C2H6/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-12(16)11(6-10)15(17,18)19;1-2/h2-3,6,20H,4-5,7-9H2,1H3;1-2H3/t13-,14-;/m1./s1
InChIKeyIBPNKIXJLVSITA-DTPOWOMPSA-N
XLogP4.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.82
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 24803014
(1S,6S)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 68917869
[(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptan-1-yl]methanol
CID 46853956
(6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane
CID 143641570
(1R,6S)-1-(methoxymethyl)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane
CID 24803180
(1R,6R)-1-(3,4-dichlorophenyl)-6-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;hydrochloride
CID 69077027
methyl (6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxo-3-azabicyclo[4.1.0]heptane-1-carboxylate
CID 162584494
2-[[6-(3,4-dichlorophenyl)-3-azabicyclo[4.1.0]heptan-1-yl]methyl]-4-methyl-1,3-oxazole
CID 70970351
tert-butyl (1R,6S)-6-(3-chloro-4-fluorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 59256032
4-(4-chlorophenyl)-4-(methoxymethyl)piperidine
CID 58117649
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropan-1-amine;hydrochloride
CID 170897906
1-[4-chloro-3-(trifluoromethyl)phenyl]cyclohexan-1-ol
CID 19261885

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane?
The IUPAC name of (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane (CID 143641578) is (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane.
What is the SMILES notation for (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane?
The canonical SMILES for (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane is CC.COC[C@@]12CNCC[C@]1(c1ccc(Cl)c(C(F)(F)F)c1)C2.
What is the InChIKey of (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane?
The InChIKey is IBPNKIXJLVSITA-DTPOWOMPSA-N. The full InChI is InChI=1S/C15H17ClF3NO.C2H6/c1-21-9-13-7-14(13,4-5-20-8-13)10-2-3-12(16)11(6-10)15(17,18)19;1-2/h2-3,6,20H,4-5,7-9H2,1H3;1-2H3/t13-,14-;/m1./s1.
What are the key properties of (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane?
(1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane has a molecular weight of 349.82 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[4-chloro-3-(trifluoromethyl)phenyl]-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;ethane is sourced from PubChem (CID 143641578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).