3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

C21H25F3N2O2 — CID 70936301

IUPAC3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESN#CCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(C(F)(F)F)cc1OCC1CC1)C2
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)15-4-7-19(20(10-15)27-13-14-2-3-14)28-18-11-16-5-6-17(12-18)26(16)9-1-8-25/h4,7,10,14,16-18H,1-3,5-6,9,11-13H2/t16-,17+,18?
InChIKeyKHDOTOHBCZFWHY-JWTNVVGKSA-N
MW394.44 g/mol
LogP4.78
Rot. Bonds7

About 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile

3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (PubChem CID 70936301) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
PubChem CID70936301
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
SMILESN#CCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(C(F)(F)F)cc1OCC1CC1)C2
InChIInChI=1S/C21H25F3N2O2/c22-21(23,24)15-4-7-19(20(10-15)27-13-14-2-3-14)28-18-11-16-5-6-17(12-18)26(16)9-1-8-25/h4,7,10,14,16-18H,1-3,5-6,9,11-13H2/t16-,17+,18?
InChIKeyKHDOTOHBCZFWHY-JWTNVVGKSA-N
XLogP4.78
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile with MolForge

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Related Compounds

[2-[[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-(trifluoromethyl)phenoxy]phosphane
CID 71095167
2-(cyclopropylmethoxy)-1-methyl-4-(trifluoromethyl)benzene
CID 71084107
2-(cyclopropylmethoxy)-1-fluoro-4-(trifluoromethyl)benzene
CID 58479337
3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 87099992
O-[5-(trifluoromethyl)-2-[[8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octan-3-yl]oxy]phenyl]hydroxylamine
CID 76565790
(1S,5R)-3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 44542682
3-benzyl-8-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-3-azabicyclo[3.2.1]octane
CID 75046355
2-(cyclopropylmethoxy)-1-nitro-4-(trifluoromethyl)benzene
CID 167459842
8-[3-fluoro-4-(trifluoromethyl)phenyl]-3-[2-propoxy-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octane
CID 87368781
2-cyclopropyloxy-4-(trifluoromethyl)benzonitrile;hydrochloride
CID 169186429
2-(cyclopropylmethoxy)-5-(trifluoromethyl)benzoic acid
CID 55107907
3-[2-(1,3-dioxolan-2-yl)-4-(trifluoromethyl)phenoxy]-8-[5-(trifluoromethyl)-2-pyridinyl]-8-azabicyclo[3.2.1]octane
CID 23159145

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The IUPAC name of 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile (CID 70936301) is 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile.
What is the SMILES notation for 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The canonical SMILES for 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is N#CCCN1[C@@H]2CC[C@H]1CC(Oc1ccc(C(F)(F)F)cc1OCC1CC1)C2.
What is the InChIKey of 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
The InChIKey is KHDOTOHBCZFWHY-JWTNVVGKSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c22-21(23,24)15-4-7-19(20(10-15)27-13-14-2-3-14)28-18-11-16-5-6-17(12-18)26(16)9-1-8-25/h4,7,10,14,16-18H,1-3,5-6,9,11-13H2/t16-,17+,18?.
What are the key properties of 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile?
3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile has a molecular weight of 394.44 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,5R)-3-[2-(cyclopropylmethoxy)-4-(trifluoromethyl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile is sourced from PubChem (CID 70936301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).