3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide

C22H19F6N3O2 — CID 139985135

IUPAC3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide
SMILESCC(OC1CCC(C(=O)N=[N+]=[N-])C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N3O2/c1-12(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)33-18-8-7-17(20(32)30-31-29)19(18)13-5-3-2-4-6-13/h2-6,9-12,17-19H,7-8H2,1H3
InChIKeyCNCPGUIQIHOHGL-UHFFFAOYSA-N
MW471.40 g/mol
LogP7.20
Rot. Bonds5

About 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide (PubChem CID 139985135) has the molecular formula C22H19F6N3O2 and a molecular weight of 471.40 g/mol. Its IUPAC name is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide.

Molecular Properties

Compound Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide
PubChem CID139985135
Molecular FormulaC22H19F6N3O2
Molecular Weight471.40 g/mol
Exact Mass471.14
IUPAC Name3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide
SMILESCC(OC1CCC(C(=O)N=[N+]=[N-])C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H19F6N3O2/c1-12(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)33-18-8-7-17(20(32)30-31-29)19(18)13-5-3-2-4-6-13/h2-6,9-12,17-19H,7-8H2,1H3
InChIKeyCNCPGUIQIHOHGL-UHFFFAOYSA-N
XLogP7.20
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentane-1-carboxylic acid
CID 10226723
1-[(3S)-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-2-iodoethanone
CID 89146080
4-(azidomethyl)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxane
CID 85046351
(3R,4R,5S)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxane-3-carbaldehyde
CID 87972688
(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine
CID 86606034
methyl 2-[[3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-(4-fluorophenyl)cyclopentyl]-methylamino]acetate
CID 18404451
2-amino-1-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 87795748
(2R,3R,4R)-2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-isocyanato-3-phenyloxane
CID 57130745
(4-aminocyclohexyl)-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]methanone
CID 86606055
[(3R,4S)-4-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidin-1-yl]-piperidin-4-ylmethanone
CID 87795079
(3R,4S)-3-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-methylidene-4-phenyloxan-2-one
CID 87973258
2-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-phenyloxan-3-yl]acetonitrile
CID 22394512

Frequently Asked Questions

What is the IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide?
The IUPAC name of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide (CID 139985135) is 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide.
What is the SMILES notation for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide?
The canonical SMILES for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide is CC(OC1CCC(C(=O)N=[N+]=[N-])C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide?
The InChIKey is CNCPGUIQIHOHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F6N3O2/c1-12(14-9-15(21(23,24)25)11-16(10-14)22(26,27)28)33-18-8-7-17(20(32)30-31-29)19(18)13-5-3-2-4-6-13/h2-6,9-12,17-19H,7-8H2,1H3.
What are the key properties of 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide?
3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide has a molecular weight of 471.40 g/mol, XLogP of 7.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-2-phenylcyclopentane-1-carbonyl azide is sourced from PubChem (CID 139985135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).